3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide

C16H13NS2 — CID 2824353

IUPAC3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide
SMILESCc1c(C(=S)Nc2ccccc2)sc2ccccc12
InChIInChI=1S/C16H13NS2/c1-11-13-9-5-6-10-14(13)19-15(11)16(18)17-12-7-3-2-4-8-12/h2-10H,1H3,(H,17,18)
InChIKeyBHBKNDXQWDKPHA-UHFFFAOYSA-N
MW283.42 g/mol
LogP5.00
Rot. Bonds2

About 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide

3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide (PubChem CID 2824353) has the molecular formula C16H13NS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide.

Molecular Properties

Compound Name3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide
PubChem CID2824353
Molecular FormulaC16H13NS2
Molecular Weight283.42 g/mol
Exact Mass283.05
IUPAC Name3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide
SMILESCc1c(C(=S)Nc2ccccc2)sc2ccccc12
InChIInChI=1S/C16H13NS2/c1-11-13-9-5-6-10-14(13)19-15(11)16(18)17-12-7-3-2-4-8-12/h2-10H,1H3,(H,17,18)
InChIKeyBHBKNDXQWDKPHA-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide 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 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide?
The IUPAC name of 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide (CID 2824353) is 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide.
What is the SMILES notation for 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide?
The canonical SMILES for 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide is Cc1c(C(=S)Nc2ccccc2)sc2ccccc12.
What is the InChIKey of 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide?
The InChIKey is BHBKNDXQWDKPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS2/c1-11-13-9-5-6-10-14(13)19-15(11)16(18)17-12-7-3-2-4-8-12/h2-10H,1H3,(H,17,18).
What are the key properties of 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide?
3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide has a molecular weight of 283.42 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide is sourced from PubChem (CID 2824353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).