1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide

C11H16N4OS — CID 80589798

IUPAC1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCn2ccnc2)CCC1
InChIInChI=1S/C11H16N4OS/c12-9(17)11(2-1-3-11)10(16)14-5-7-15-6-4-13-8-15/h4,6,8H,1-3,5,7H2,(H2,12,17)(H,14,16)
InChIKeyHRDQDBXBAZSQLI-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.46
Rot. Bonds5

About 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide (PubChem CID 80589798) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide
PubChem CID80589798
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCn2ccnc2)CCC1
InChIInChI=1S/C11H16N4OS/c12-9(17)11(2-1-3-11)10(16)14-5-7-15-6-4-13-8-15/h4,6,8H,1-3,5,7H2,(H2,12,17)(H,14,16)
InChIKeyHRDQDBXBAZSQLI-UHFFFAOYSA-N
XLogP0.46
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.46
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

1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80589712
1-(aminomethyl)-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80588119
2-imidazol-1-ylethylurea
CID 61061185
1-cyano-N-(2-imidazol-1-ylethyl)cyclopentane-1-carboxamide
CID 60717326
3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
CID 61460885
1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide
CID 80597034
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
1-carbamothioyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
CID 80591373
N-(2-imidazol-1-ylethyl)-3-propylpiperidine-3-carboxamide
CID 63135088
N-(2-imidazol-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710927
1-carbamothioyl-N-[2-(dimethylamino)ethyl]cyclobutane-1-carboxamide
CID 80592271
2-ethyl-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 83079726

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide (CID 80589798) is 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide is NC(=S)C1(C(=O)NCCn2ccnc2)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide?
The InChIKey is HRDQDBXBAZSQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c12-9(17)11(2-1-3-11)10(16)14-5-7-15-6-4-13-8-15/h4,6,8H,1-3,5,7H2,(H2,12,17)(H,14,16).
What are the key properties of 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80589798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).