N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide

C12H12N2OS2 — CID 62668366

IUPACN-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
SMILESNC(=S)CCNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C12H12N2OS2/c13-11(16)5-6-14-12(15)10-7-8-3-1-2-4-9(8)17-10/h1-4,7H,5-6H2,(H2,13,16)(H,14,15)
InChIKeyJWSLMJFFSWWCHU-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.31
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide (PubChem CID 62668366) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
PubChem CID62668366
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
SMILESNC(=S)CCNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C12H12N2OS2/c13-11(16)5-6-14-12(15)10-7-8-3-1-2-4-9(8)17-10/h1-4,7H,5-6H2,(H2,13,16)(H,14,15)
InChIKeyJWSLMJFFSWWCHU-UHFFFAOYSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104862
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
1-benzothiophene-2-carbothioamide
CID 15166169
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465
N-(3-azidopropyl)-1-benzothiophene-2-carboxamide
CID 61406843
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 17449846

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide (CID 62668366) is N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide is NC(=S)CCNC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JWSLMJFFSWWCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c13-11(16)5-6-14-12(15)10-7-8-3-1-2-4-9(8)17-10/h1-4,7H,5-6H2,(H2,13,16)(H,14,15).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 264.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 62668366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).