1-benzothiophene-3-carbothioamide

C9H7NS2 — CID 2776348

IUPAC1-benzothiophene-3-carbothioamide
SMILESNC(=S)c1csc2ccccc12
InChIInChI=1S/C9H7NS2/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H2,10,11)
InChIKeySQGQIBRTUHBEDB-UHFFFAOYSA-N
MW193.30 g/mol
LogP2.54
Rot. Bonds1

About 1-benzothiophene-3-carbothioamide

1-benzothiophene-3-carbothioamide (PubChem CID 2776348) has the molecular formula C9H7NS2 and a molecular weight of 193.30 g/mol. Its IUPAC name is 1-benzothiophene-3-carbothioamide.

Molecular Properties

Compound Name1-benzothiophene-3-carbothioamide
PubChem CID2776348
Molecular FormulaC9H7NS2
Molecular Weight193.30 g/mol
Exact Mass193.00
IUPAC Name1-benzothiophene-3-carbothioamide
SMILESNC(=S)c1csc2ccccc12
InChIInChI=1S/C9H7NS2/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H2,10,11)
InChIKeySQGQIBRTUHBEDB-UHFFFAOYSA-N
XLogP2.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzo(B)Thiophen-3-Ylmethylamine
CID 2776347
Jnj 26990990
CID 11687376
1-Benzothiophen-2-ylmethylamine
CID 237074
1-(1-Benzothiophen-2-yl)cyclohexan-1-amine
CID 398415
Benzo[b]thiophene-3-acetonitrile
CID 76681
1-Benzo[b]thiophen-2-yl-cycloheptylamine
CID 398365
Benzo[b]thiophene-3-ethanamine
CID 26743
Benzo[b]thiophene-3-carbonitrile
CID 11435093
1-(1-Benzothiophen-2-yl)cyclopentan-1-amine
CID 398376
1-Benzothiophen-5-ylmethylamine
CID 2795448
Thiophene-2-thiocarboxamide, 5-trifluoromethyl-4-phenyl-
CID 2740400
Benzo(b)thiophene-3-ethylamine, hydrochloride
CID 209554

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-3-carbothioamide?
The IUPAC name of 1-benzothiophene-3-carbothioamide (CID 2776348) is 1-benzothiophene-3-carbothioamide.
What is the SMILES notation for 1-benzothiophene-3-carbothioamide?
The canonical SMILES for 1-benzothiophene-3-carbothioamide is NC(=S)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophene-3-carbothioamide?
The InChIKey is SQGQIBRTUHBEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS2/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H2,10,11).
What are the key properties of 1-benzothiophene-3-carbothioamide?
1-benzothiophene-3-carbothioamide has a molecular weight of 193.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-3-carbothioamide is sourced from PubChem (CID 2776348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).