N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide

C13H14N4OS — CID 103510985

IUPACN-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NC(C(N)=S)c1ccccc1
InChIInChI=1S/C13H14N4OS/c1-17-8-15-7-10(17)13(18)16-11(12(14)19)9-5-3-2-4-6-9/h2-8,11H,1H3,(H2,14,19)(H,16,18)
InChIKeyXXXXQGOLFLYEDO-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.18
Rot. Bonds4

About N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide

N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide (PubChem CID 103510985) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide
PubChem CID103510985
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NC(C(N)=S)c1ccccc1
InChIInChI=1S/C13H14N4OS/c1-17-8-15-7-10(17)13(18)16-11(12(14)19)9-5-3-2-4-6-9/h2-8,11H,1H3,(H2,14,19)(H,16,18)
InChIKeyXXXXQGOLFLYEDO-UHFFFAOYSA-N
XLogP1.18
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-bromoethyl)-N-phenyl-1H-imidazole-4-carboxamide
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7-benzyl-2-(methylamino)-3H-purin-6-one
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N-(3-imidazol-1-ylpropyl)-N'-(1-phenylethyl)oxamide
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7-Methyl-2-phenylimidazo[1,2-a]pyrimidin-5-ol
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide (CID 103510985) is N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)NC(C(N)=S)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide?
The InChIKey is XXXXQGOLFLYEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-17-8-15-7-10(17)13(18)16-11(12(14)19)9-5-3-2-4-6-9/h2-8,11H,1H3,(H2,14,19)(H,16,18).
What are the key properties of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide?
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103510985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).