S-methyl N-phenylcarbamothioate

C8H9NOS — CID 26074

IUPACS-methyl N-phenylcarbamothioate
SMILESCSC(=O)Nc1ccccc1
InChIInChI=1S/C8H9NOS/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyPUIULWGWXRSXTC-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.58
Rot. Bonds1

About S-methyl N-phenylcarbamothioate

S-methyl N-phenylcarbamothioate (PubChem CID 26074) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is S-methyl N-phenylcarbamothioate.

Molecular Properties

Compound NameS-methyl N-phenylcarbamothioate
PubChem CID26074
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC NameS-methyl N-phenylcarbamothioate
SMILESCSC(=O)Nc1ccccc1
InChIInChI=1S/C8H9NOS/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyPUIULWGWXRSXTC-UHFFFAOYSA-N
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetanilide
CID 904
Formanilide
CID 7671
2-Methylacetanilide
CID 12107
m-Aminoacetanilide
CID 7604
4-Aminoacetanilide
CID 31230
Ethyl N-phenylcarbamate
CID 7591
Phenylurea
CID 6145
Thioglycolic acid anilide
CID 10382
N-Phenylethanethioamide
CID 820777
N-(4-Iodophenyl)acetamide
CID 12147
N-Phenylbutanamide
CID 14323
Nsc190763
CID 302991

Frequently Asked Questions

What is the IUPAC name of S-methyl N-phenylcarbamothioate?
The IUPAC name of S-methyl N-phenylcarbamothioate (CID 26074) is S-methyl N-phenylcarbamothioate.
What is the SMILES notation for S-methyl N-phenylcarbamothioate?
The canonical SMILES for S-methyl N-phenylcarbamothioate is CSC(=O)Nc1ccccc1.
What is the InChIKey of S-methyl N-phenylcarbamothioate?
The InChIKey is PUIULWGWXRSXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10).
What are the key properties of S-methyl N-phenylcarbamothioate?
S-methyl N-phenylcarbamothioate has a molecular weight of 167.23 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-phenylcarbamothioate is sourced from PubChem (CID 26074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).