1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide

C9H12N4OS — CID 80591308

IUPAC1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCc2ncc[nH]2)CC1
InChIInChI=1S/C9H12N4OS/c10-7(15)9(1-2-9)8(14)13-5-6-11-3-4-12-6/h3-4H,1-2,5H2,(H2,10,15)(H,11,12)(H,13,14)
InChIKeyLHKXBPKUHRMGSP-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.09
Rot. Bonds4

About 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide

1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 80591308) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide
PubChem CID80591308
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCc2ncc[nH]2)CC1
InChIInChI=1S/C9H12N4OS/c10-7(15)9(1-2-9)8(14)13-5-6-11-3-4-12-6/h3-4H,1-2,5H2,(H2,10,15)(H,11,12)(H,13,14)
InChIKeyLHKXBPKUHRMGSP-UHFFFAOYSA-N
XLogP0.09
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-N'-hydroxycarbamimidoyl]-N-(1H-imidazol-2-ylmethyl)cyclobutane-1-carboxamide
CID 80593904
1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)-N-methylcyclopropane-1-carboxamide
CID 80590807
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592729
N-(1H-imidazol-2-ylmethyl)-2-methylpyrrolidine-2-carboxamide
CID 64530559
1-carbamothioyl-N-(pyridazin-3-ylmethyl)cyclobutane-1-carboxamide
CID 106896257
N-(1H-imidazol-2-ylmethyl)-3-propylpyrrolidine-3-carboxamide
CID 64529966
trans-(1S,2S)-N-(1H-imidazol-2-ylmethyl)-2-methylcyclopropane-1-carboxamide
CID 130622379
2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide
CID 64530778
1-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)cyclobutane-1-carboxamide
CID 77091794
1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80592731
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
1-carbamothioyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 114127764

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide (CID 80591308) is 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide is NC(=S)C1(C(=O)NCc2ncc[nH]2)CC1.
What is the InChIKey of 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is LHKXBPKUHRMGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c10-7(15)9(1-2-9)8(14)13-5-6-11-3-4-12-6/h3-4H,1-2,5H2,(H2,10,15)(H,11,12)(H,13,14).
What are the key properties of 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide?
1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 224.29 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80591308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).