N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide

C13H13FN4OS — CID 107972232

IUPACN-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCc2ccc(C(N)=S)cc2F)c1
InChIInChI=1S/C13H13FN4OS/c1-18-6-11(17-7-18)13(19)16-5-9-3-2-8(12(15)20)4-10(9)14/h2-4,6-7H,5H2,1H3,(H2,15,20)(H,16,19)
InChIKeyKULBXMBRNKKEQO-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.12
Rot. Bonds4

About N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide

N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide (PubChem CID 107972232) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
PubChem CID107972232
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC NameN-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCc2ccc(C(N)=S)cc2F)c1
InChIInChI=1S/C13H13FN4OS/c1-18-6-11(17-7-18)13(19)16-5-9-3-2-8(12(15)20)4-10(9)14/h2-4,6-7H,5H2,1H3,(H2,15,20)(H,16,19)
InChIKeyKULBXMBRNKKEQO-UHFFFAOYSA-N
XLogP1.12
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.12
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 N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide (CID 107972232) is N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NCc2ccc(C(N)=S)cc2F)c1.
What is the InChIKey of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is KULBXMBRNKKEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-18-6-11(17-7-18)13(19)16-5-9-3-2-8(12(15)20)4-10(9)14/h2-4,6-7H,5H2,1H3,(H2,15,20)(H,16,19).
What are the key properties of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107972232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).