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

C13H14N2OS2 — CID 62665755

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1cc2ccccc2s1)C(N)=S
InChIInChI=1S/C13H14N2OS2/c1-8(12(14)17)7-15-13(16)11-6-9-4-2-3-5-10(9)18-11/h2-6,8H,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyRZGKBADNCIWIBW-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.55
Rot. Bonds4

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

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide (PubChem CID 62665755) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
PubChem CID62665755
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1cc2ccccc2s1)C(N)=S
InChIInChI=1S/C13H14N2OS2/c1-8(12(14)17)7-15-13(16)11-6-9-4-2-3-5-10(9)18-11/h2-6,8H,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyRZGKBADNCIWIBW-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.55
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-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
CID 103879191
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723346
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
CID 106288355
N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 110209283
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid
CID 106107256
N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide
CID 107157129
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 62665934

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide (CID 62665755) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide is CC(CNC(=O)c1cc2ccccc2s1)C(N)=S.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RZGKBADNCIWIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-8(12(14)17)7-15-13(16)11-6-9-4-2-3-5-10(9)18-11/h2-6,8H,7H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 278.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 62665755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).