1-benzothiophene-2-carbothioamide

C9H7NS2 — CID 15166169

IUPAC1-benzothiophene-2-carbothioamide
SMILESNC(=S)c1cc2ccccc2s1
InChIInChI=1S/C9H7NS2/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,10,11)
InChIKeyQWXAFXPZJRYYSF-UHFFFAOYSA-N
MW193.30 g/mol
LogP2.54
Rot. Bonds1

About 1-benzothiophene-2-carbothioamide

1-benzothiophene-2-carbothioamide (PubChem CID 15166169) has the molecular formula C9H7NS2 and a molecular weight of 193.30 g/mol. Its IUPAC name is 1-benzothiophene-2-carbothioamide.

Molecular Properties

Compound Name1-benzothiophene-2-carbothioamide
PubChem CID15166169
Molecular FormulaC9H7NS2
Molecular Weight193.30 g/mol
Exact Mass193.00
IUPAC Name1-benzothiophene-2-carbothioamide
SMILESNC(=S)c1cc2ccccc2s1
InChIInChI=1S/C9H7NS2/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,10,11)
InChIKeyQWXAFXPZJRYYSF-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

N'-hydroxy-1-benzothiophene-2-carboximidamide
CID 6161317
bis(1-benzothiophen-2-yl)methanone
CID 5330534
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851
ethyl 1-benzothiophene-2-carbodithioate
CID 11601142
N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;hydrochloride
CID 22097845
1-benzothiophen-2-ylthiourea
CID 54554781
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate
CID 139568447
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-2-carbothioamide?
The IUPAC name of 1-benzothiophene-2-carbothioamide (CID 15166169) is 1-benzothiophene-2-carbothioamide.
What is the SMILES notation for 1-benzothiophene-2-carbothioamide?
The canonical SMILES for 1-benzothiophene-2-carbothioamide is NC(=S)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophene-2-carbothioamide?
The InChIKey is QWXAFXPZJRYYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS2/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,10,11).
What are the key properties of 1-benzothiophene-2-carbothioamide?
1-benzothiophene-2-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-2-carbothioamide is sourced from PubChem (CID 15166169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).