methanethioyl(phenyl)carbamic acid

C8H7NO2S — CID 87719444

IUPACmethanethioyl(phenyl)carbamic acid
SMILESO=C(O)N(C=S)c1ccccc1
InChIInChI=1S/C8H7NO2S/c10-8(11)9(6-12)7-4-2-1-3-5-7/h1-6H,(H,10,11)
InChIKeyOVMQEYLPFXPESU-UHFFFAOYSA-N
MW181.22 g/mol
LogP2.13
Rot. Bonds2

About methanethioyl(phenyl)carbamic acid

methanethioyl(phenyl)carbamic acid (PubChem CID 87719444) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is methanethioyl(phenyl)carbamic acid.

Molecular Properties

Compound Namemethanethioyl(phenyl)carbamic acid
PubChem CID87719444
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Namemethanethioyl(phenyl)carbamic acid
SMILESO=C(O)N(C=S)c1ccccc1
InChIInChI=1S/C8H7NO2S/c10-8(11)9(6-12)7-4-2-1-3-5-7/h1-6H,(H,10,11)
InChIKeyOVMQEYLPFXPESU-UHFFFAOYSA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methanethioyl(phenyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanethioyl(phenyl)carbamic acid?
The IUPAC name of methanethioyl(phenyl)carbamic acid (CID 87719444) is methanethioyl(phenyl)carbamic acid.
What is the SMILES notation for methanethioyl(phenyl)carbamic acid?
The canonical SMILES for methanethioyl(phenyl)carbamic acid is O=C(O)N(C=S)c1ccccc1.
What is the InChIKey of methanethioyl(phenyl)carbamic acid?
The InChIKey is OVMQEYLPFXPESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c10-8(11)9(6-12)7-4-2-1-3-5-7/h1-6H,(H,10,11).
What are the key properties of methanethioyl(phenyl)carbamic acid?
methanethioyl(phenyl)carbamic acid has a molecular weight of 181.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioyl(phenyl)carbamic acid is sourced from PubChem (CID 87719444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).