N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide

C11H16N2O2S — CID 62667359

IUPACN-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCCC(N)=S)c(C)o1
InChIInChI=1S/C11H16N2O2S/c1-7-6-9(8(2)15-7)11(14)13-5-3-4-10(12)16/h6H,3-5H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyZXRKBXRUQVHKOO-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.69
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide

N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide (PubChem CID 62667359) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide
PubChem CID62667359
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCCC(N)=S)c(C)o1
InChIInChI=1S/C11H16N2O2S/c1-7-6-9(8(2)15-7)11(14)13-5-3-4-10(12)16/h6H,3-5H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyZXRKBXRUQVHKOO-UHFFFAOYSA-N
XLogP1.69
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.69
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-(2-amino-2-sulfanylideneethyl)-2,5-dimethylfuran-3-carboxamide
CID 61127079
N-(3-chloropropyl)-2,5-dimethylfuran-3-carboxamide
CID 17165083
N-(5-hydroxy-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 103861683
5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682762
N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide
CID 166429368
2,5-dimethyl-N-(3-methylbutyl)furan-3-carboxamide
CID 35523982
2-[(2,5-dimethylfuran-3-carbonyl)amino]ethyl-dimethylazanium
CID 7346584
N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 106157282
N-(3-cyclohexylpropyl)-2,5-dimethylfuran-3-carboxamide
CID 78866046
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
2,5-dimethyl-N-[3-(1-phenylethoxy)propyl]furan-3-carboxamide
CID 24678092
N-(4-amino-4-sulfanylidenebutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 55101977

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide (CID 62667359) is N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NCCCC(N)=S)c(C)o1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide?
The InChIKey is ZXRKBXRUQVHKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-7-6-9(8(2)15-7)11(14)13-5-3-4-10(12)16/h6H,3-5H2,1-2H3,(H2,12,16)(H,13,14).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide?
N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide has a molecular weight of 240.33 g/mol, XLogP of 1.69, 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)-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 62667359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).