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N, N''-Dibutylthiourea

CAT: 0862-GE7579-100gSize: 100 gDry Ice: NoHazardous: No
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CAT#:0862-GE7579-100gSize:100 g
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CAS Number
109-46-6
EC Number
203-674-6
MDL Number
MFCD00004926
HS Code
29309099
Purity
97.00%
Molecular Formula
C9H20N2S
Molecular Weight
188.34
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

N,N'-Dibutylthiourea

N,N'-dibutylthiourea is thiourea in which each nitrogen carries a butyl substituent. It has a role as an allergen.

CAS Number109-46-6
PubChem CID2723622
IUPAC Name1,3-dibutylthiourea
Molecular FormulaC9H20N2S
Molecular Weight188.34
XLogP2.8
Topological Polar Surface Area56.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count12
Formal Charge0
Complexity103
SMILES
CCCCNC(=S)NCCCC
InChI
InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
InChIKey
KFFQABQEJATQAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,N'-Dibutylthiourea
CAS: 109-46-6
CID: 2723622
Formula: C9H20N2S
MW: 188.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.34
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass188.13471982
Monoisotopic Mass188.13471982
Topological Polar Surface Area56.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity103
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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