1-cyano-N-phenylmethanethioamide

C8H6N2S — CID 2733317

IUPAC1-cyano-N-phenylmethanethioamide
SMILESN#CC(=S)Nc1ccccc1
InChIInChI=1S/C8H6N2S/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,(H,10,11)
InChIKeyGWWTVLNRPMKCKS-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.95
Rot. Bonds1

About 1-cyano-N-phenylmethanethioamide

1-cyano-N-phenylmethanethioamide (PubChem CID 2733317) has the molecular formula C8H6N2S and a molecular weight of 162.22 g/mol. Its IUPAC name is 1-cyano-N-phenylmethanethioamide.

Molecular Properties

Compound Name1-cyano-N-phenylmethanethioamide
PubChem CID2733317
Molecular FormulaC8H6N2S
Molecular Weight162.22 g/mol
Exact Mass162.03
IUPAC Name1-cyano-N-phenylmethanethioamide
SMILESN#CC(=S)Nc1ccccc1
InChIInChI=1S/C8H6N2S/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,(H,10,11)
InChIKeyGWWTVLNRPMKCKS-UHFFFAOYSA-N
XLogP1.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-phenylmethanethioamide?
The IUPAC name of 1-cyano-N-phenylmethanethioamide (CID 2733317) is 1-cyano-N-phenylmethanethioamide.
What is the SMILES notation for 1-cyano-N-phenylmethanethioamide?
The canonical SMILES for 1-cyano-N-phenylmethanethioamide is N#CC(=S)Nc1ccccc1.
What is the InChIKey of 1-cyano-N-phenylmethanethioamide?
The InChIKey is GWWTVLNRPMKCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,(H,10,11).
What are the key properties of 1-cyano-N-phenylmethanethioamide?
1-cyano-N-phenylmethanethioamide has a molecular weight of 162.22 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-phenylmethanethioamide is sourced from PubChem (CID 2733317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).