5-carbamothioyl-3-methylimidazole-4-carboxamide

C6H8N4OS — CID 165354110

IUPAC5-carbamothioyl-3-methylimidazole-4-carboxamide
SMILESCn1cnc(C(N)=S)c1C(N)=O
InChIInChI=1S/C6H8N4OS/c1-10-2-9-3(6(8)12)4(10)5(7)11/h2H,1H3,(H2,7,11)(H2,8,12)
InChIKeyXCQVNTCIHGNWLZ-UHFFFAOYSA-N
MW184.22 g/mol
LogP-0.85
Rot. Bonds2

About 5-carbamothioyl-3-methylimidazole-4-carboxamide

5-carbamothioyl-3-methylimidazole-4-carboxamide (PubChem CID 165354110) has the molecular formula C6H8N4OS and a molecular weight of 184.22 g/mol. Its IUPAC name is 5-carbamothioyl-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-3-methylimidazole-4-carboxamide
PubChem CID165354110
Molecular FormulaC6H8N4OS
Molecular Weight184.22 g/mol
Exact Mass184.04
IUPAC Name5-carbamothioyl-3-methylimidazole-4-carboxamide
SMILESCn1cnc(C(N)=S)c1C(N)=O
InChIInChI=1S/C6H8N4OS/c1-10-2-9-3(6(8)12)4(10)5(7)11/h2H,1H3,(H2,7,11)(H2,8,12)
InChIKeyXCQVNTCIHGNWLZ-UHFFFAOYSA-N
XLogP-0.85
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-3-methylimidazole-4-carboxamide?
The IUPAC name of 5-carbamothioyl-3-methylimidazole-4-carboxamide (CID 165354110) is 5-carbamothioyl-3-methylimidazole-4-carboxamide.
What is the SMILES notation for 5-carbamothioyl-3-methylimidazole-4-carboxamide?
The canonical SMILES for 5-carbamothioyl-3-methylimidazole-4-carboxamide is Cn1cnc(C(N)=S)c1C(N)=O.
What is the InChIKey of 5-carbamothioyl-3-methylimidazole-4-carboxamide?
The InChIKey is XCQVNTCIHGNWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4OS/c1-10-2-9-3(6(8)12)4(10)5(7)11/h2H,1H3,(H2,7,11)(H2,8,12).
What are the key properties of 5-carbamothioyl-3-methylimidazole-4-carboxamide?
5-carbamothioyl-3-methylimidazole-4-carboxamide has a molecular weight of 184.22 g/mol, XLogP of -0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 165354110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).