N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C13H18N2OS2 — CID 62665934

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1cc2c(s1)CCCC2)C(N)=S
InChIInChI=1S/C13H18N2OS2/c1-8(12(14)17)7-15-13(16)11-6-9-4-2-3-5-10(9)18-11/h6,8H,2-5,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyIKVCBXZGMBOGTP-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.28
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 62665934) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID62665934
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1cc2c(s1)CCCC2)C(N)=S
InChIInChI=1S/C13H18N2OS2/c1-8(12(14)17)7-15-13(16)11-6-9-4-2-3-5-10(9)18-11/h6,8H,2-5,7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyIKVCBXZGMBOGTP-UHFFFAOYSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.28
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-hydroxyimino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 76952994
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 61121079
N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66106403
N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120832251
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
N-(4-chloro-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114306086
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 62666403

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 62665934) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(CNC(=O)c1cc2c(s1)CCCC2)C(N)=S.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is IKVCBXZGMBOGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-8(12(14)17)7-15-13(16)11-6-9-4-2-3-5-10(9)18-11/h6,8H,2-5,7H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 282.43 g/mol, XLogP of 2.28, 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)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 62665934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).