RK-9123016

CAT: 0607-BA3362-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA3362-10Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

955900-27-3

Form

A solid

Molecular Formula

C16H18N6O3S

Molecular Weight

374.42

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

1-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-3-prop-2-enylthiourea

CAS Number	955900-27-3
PubChem CID	6879460
IUPAC Name	1-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-3-prop-2-enylthiourea
Molecular Formula	C16H18N6O3S
Molecular Weight	374.4
XLogP	2
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	527

SMILES

COC1=C(C=C(C=C1)/C=N/NC(=S)NCC=C)CN2C=C(C=N2)[N+](=O)[O-]

InChI

InChI=1S/C16H18N6O3S/c1-3-6-17-16(26)20-18-8-12-4-5-15(25-2)13(7-12)10-21-11-14(9-19-21)22(23)24/h3-5,7-9,11H,1,6,10H2,2H3,(H2,17,20,26)/b18-8+

InChIKey

BSAOWQDRMYYMDT-QGMBQPNBSA-N

Chemical Structure

2D Structure

CAS: 955900-27-3

CID: 6879460

Formula: C16H18N6O3S

MW: 374.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	374.4
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	374.11610963
Monoisotopic Mass	374.11610963
Topological Polar Surface Area	141 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	527
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes