N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide

C14H16N2O2S — CID 55101977

IUPACN-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)NCCCC(N)=S)cc2c1
InChIInChI=1S/C14H16N2O2S/c1-9-4-5-11-10(7-9)8-12(18-11)14(17)16-6-2-3-13(15)19/h4-5,7-8H,2-3,6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyPUQQKRMXQAUGBK-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.54
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide

N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide (PubChem CID 55101977) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide
PubChem CID55101977
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)NCCCC(N)=S)cc2c1
InChIInChI=1S/C14H16N2O2S/c1-9-4-5-11-10(7-9)8-12(18-11)14(17)16-6-2-3-13(15)19/h4-5,7-8H,2-3,6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyPUQQKRMXQAUGBK-UHFFFAOYSA-N
XLogP2.54
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.54
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-(2-bromoethoxy)propyl]-5-methyl-1-benzofuran-2-carboxamide
CID 106307633
5-methyl-N-[3-(2H-tetrazol-5-yl)propyl]-1-benzofuran-2-carboxamide
CID 71855698
N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 113272749
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 55012612
N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
CID 114296664
N-(2-aminobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 63731357
N-[(2-hydroxyphenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 115598745
N-[2-(4-aminopyrazol-1-yl)ethyl]-5-methyl-1-benzofuran-2-carboxamide
CID 115319732
5-amino-N-octyl-1-benzofuran-2-carboxamide
CID 115565943
N-(2-hydroxy-4-methylpentyl)-5-methyl-1-benzofuran-2-carboxamide
CID 103771495
N-cyclopentyl-5-methyl-1-benzofuran-2-carboxamide
CID 17015654

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide (CID 55101977) is N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)NCCCC(N)=S)cc2c1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide?
The InChIKey is PUQQKRMXQAUGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-4-5-11-10(7-9)8-12(18-11)14(17)16-6-2-3-13(15)19/h4-5,7-8H,2-3,6H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide?
N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide has a molecular weight of 276.36 g/mol, XLogP of 2.54, 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-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55101977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).