N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide

C8H13N3OS — CID 23303073

IUPACN-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide
SMILESCCCCNC(=O)n1cc[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-2-3-4-9-7(12)11-6-5-10-8(11)13/h5-6H,2-4H2,1H3,(H,9,12)(H,10,13)
InChIKeyCARWCGHQDXQOKP-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.90
Rot. Bonds3

About N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide

N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide (PubChem CID 23303073) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide
PubChem CID23303073
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC NameN-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide
SMILESCCCCNC(=O)n1cc[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-2-3-4-9-7(12)11-6-5-10-8(11)13/h5-6H,2-4H2,1H3,(H,9,12)(H,10,13)
InChIKeyCARWCGHQDXQOKP-UHFFFAOYSA-N
XLogP1.90
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide?
The IUPAC name of N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide (CID 23303073) is N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide.
What is the SMILES notation for N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide?
The canonical SMILES for N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide is CCCCNC(=O)n1cc[nH]c1=S.
What is the InChIKey of N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide?
The InChIKey is CARWCGHQDXQOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-2-3-4-9-7(12)11-6-5-10-8(11)13/h5-6H,2-4H2,1H3,(H,9,12)(H,10,13).
What are the key properties of N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide?
N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide has a molecular weight of 199.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-sulfanylidene-1H-imidazole-3-carboxamide is sourced from PubChem (CID 23303073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).