5-(carbamothioylamino)-1-methylimidazole-4-carboxamide

C6H9N5OS — CID 14897145

IUPAC5-(carbamothioylamino)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(N)=O)c1NC(N)=S
InChIInChI=1S/C6H9N5OS/c1-11-2-9-3(4(7)12)5(11)10-6(8)13/h2H,1H3,(H2,7,12)(H3,8,10,13)
InChIKeyQTKYYXIZORIEEI-UHFFFAOYSA-N
MW199.24 g/mol
LogP-0.83
Rot. Bonds2

About 5-(carbamothioylamino)-1-methylimidazole-4-carboxamide

5-(carbamothioylamino)-1-methylimidazole-4-carboxamide (PubChem CID 14897145) has the molecular formula C6H9N5OS and a molecular weight of 199.24 g/mol. Its IUPAC name is 5-(carbamothioylamino)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-(carbamothioylamino)-1-methylimidazole-4-carboxamide
PubChem CID14897145
Molecular FormulaC6H9N5OS
Molecular Weight199.24 g/mol
Exact Mass199.05
IUPAC Name5-(carbamothioylamino)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(N)=O)c1NC(N)=S
InChIInChI=1S/C6H9N5OS/c1-11-2-9-3(4(7)12)5(11)10-6(8)13/h2H,1H3,(H2,7,12)(H3,8,10,13)
InChIKeyQTKYYXIZORIEEI-UHFFFAOYSA-N
XLogP-0.83
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
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-(carbamothioylamino)-1-methylimidazole-4-carboxamide?
The IUPAC name of 5-(carbamothioylamino)-1-methylimidazole-4-carboxamide (CID 14897145) is 5-(carbamothioylamino)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for 5-(carbamothioylamino)-1-methylimidazole-4-carboxamide?
The canonical SMILES for 5-(carbamothioylamino)-1-methylimidazole-4-carboxamide is Cn1cnc(C(N)=O)c1NC(N)=S.
What is the InChIKey of 5-(carbamothioylamino)-1-methylimidazole-4-carboxamide?
The InChIKey is QTKYYXIZORIEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5OS/c1-11-2-9-3(4(7)12)5(11)10-6(8)13/h2H,1H3,(H2,7,12)(H3,8,10,13).
What are the key properties of 5-(carbamothioylamino)-1-methylimidazole-4-carboxamide?
5-(carbamothioylamino)-1-methylimidazole-4-carboxamide has a molecular weight of 199.24 g/mol, XLogP of -0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamothioylamino)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 14897145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).