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IT1t

CAT: 0931-T11693-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T11693-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
864677-55-4
Target
Others, CXCR, HIV Protease
Related Pathways
GPCR/G Protein, Immunology/Inflammation, Proteases/Proteasome, Microbiology/Virology, Autophagy, Others
Bioactivity
IT1t inhibits CXCL12/CXCR4 interaction with an IC50 of 2.1 nM. is a potent CXCR4 antagonist.
Smiles
C(SC(=NC1CCCCC1)NC2CCCCC2)C=3N4C(=NC(C)(C)C4)SC3
Molecular Formula
C21H34N4S2
Molecular Weight
406.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Isothiourea-1t
CAS Number864677-55-4
PubChem CID25147749
IUPAC Name(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
Molecular FormulaC21H34N4S2
Molecular Weight406.7
XLogP4.5
Topological Polar Surface Area90.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity614
SMILES
CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C
InChI
InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
InChIKey
OOSUDWRRWZVFEB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isothiourea-1t
CAS: 864677-55-4
CID: 25147749
Formula: C21H34N4S2
MW: 406.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.7
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass406.22248945
Monoisotopic Mass406.22248945
Topological Polar Surface Area90.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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A20408-10IT1t 10mg
A20408-5IT1t 5mg

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