N-phenylmethanethioamide

C7H7NS — CID 3032341

IUPACN-phenylmethanethioamide
SMILESS=CNc1ccccc1
InChIInChI=1S/C7H7NS/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
InChIKeyUNRRVOATHRPYDX-UHFFFAOYSA-N
MW137.21 g/mol
LogP2.06
Rot. Bonds2

About N-phenylmethanethioamide

N-phenylmethanethioamide (PubChem CID 3032341) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is N-phenylmethanethioamide.

Molecular Properties

Compound NameN-phenylmethanethioamide
PubChem CID3032341
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC NameN-phenylmethanethioamide
SMILESS=CNc1ccccc1
InChIInChI=1S/C7H7NS/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
InChIKeyUNRRVOATHRPYDX-UHFFFAOYSA-N
XLogP2.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-phenylmethanethioamide?
The IUPAC name of N-phenylmethanethioamide (CID 3032341) is N-phenylmethanethioamide.
What is the SMILES notation for N-phenylmethanethioamide?
The canonical SMILES for N-phenylmethanethioamide is S=CNc1ccccc1.
What is the InChIKey of N-phenylmethanethioamide?
The InChIKey is UNRRVOATHRPYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9).
What are the key properties of N-phenylmethanethioamide?
N-phenylmethanethioamide has a molecular weight of 137.21 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmethanethioamide is sourced from PubChem (CID 3032341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).