N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C14H20N2OS2 — CID 62666403

IUPACN-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESNC(=S)CCCNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H20N2OS2/c15-13(18)7-4-8-16-14(17)12-9-10-5-2-1-3-6-11(10)19-12/h9H,1-8H2,(H2,15,18)(H,16,17)
InChIKeyKDCLWSDCABFBIY-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.81
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 62666403) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID62666403
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESNC(=S)CCCNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H20N2OS2/c15-13(18)7-4-8-16-14(17)12-9-10-5-2-1-3-6-11(10)19-12/h9H,1-8H2,(H2,15,18)(H,16,17)
InChIKeyKDCLWSDCABFBIY-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
N-(5-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107319139
N-(5-hydroxypentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 107319192
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 62031929
N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107300227
N-[3-(methylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47356144
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18157094
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 62665934
N-(3-cyanopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 55209379
N-[3-(dimethylamino)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 86978151
N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114171460

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 62666403) is N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is NC(=S)CCCNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is KDCLWSDCABFBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2/c15-13(18)7-4-8-16-14(17)12-9-10-5-2-1-3-6-11(10)19-12/h9H,1-8H2,(H2,15,18)(H,16,17).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 296.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 62666403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).