1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide

C10H7N3OS — CID 86278747

IUPAC1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide
SMILESCOc1ccc(C#N)c(NC(=S)C#N)c1
InChIInChI=1S/C10H7N3OS/c1-14-8-3-2-7(5-11)9(4-8)13-10(15)6-12/h2-4H,1H3,(H,13,15)
InChIKeyCTMHIUOOTLSCMD-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.83
Rot. Bonds2

About 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide

1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide (PubChem CID 86278747) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide.

Molecular Properties

Compound Name1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide
PubChem CID86278747
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide
SMILESCOc1ccc(C#N)c(NC(=S)C#N)c1
InChIInChI=1S/C10H7N3OS/c1-14-8-3-2-7(5-11)9(4-8)13-10(15)6-12/h2-4H,1H3,(H,13,15)
InChIKeyCTMHIUOOTLSCMD-UHFFFAOYSA-N
XLogP1.83
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-cyano-5-methoxyphenyl)benzamide
CID 134868595
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-(2,2-dimethylhydrazinyl)-4-methoxybenzonitrile
CID 83016723
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
2-(3,5-difluoroanilino)-4-methoxybenzonitrile
CID 81300164
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
CID 114384341

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide?
The IUPAC name of 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide (CID 86278747) is 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide.
What is the SMILES notation for 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide?
The canonical SMILES for 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide is COc1ccc(C#N)c(NC(=S)C#N)c1.
What is the InChIKey of 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide?
The InChIKey is CTMHIUOOTLSCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c1-14-8-3-2-7(5-11)9(4-8)13-10(15)6-12/h2-4H,1H3,(H,13,15).
What are the key properties of 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide?
1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide has a molecular weight of 217.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide is sourced from PubChem (CID 86278747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).