1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide

C12H18N4OS — CID 80589627

IUPAC1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCn2cccn2)(C(N)=S)C1
InChIInChI=1S/C12H18N4OS/c1-9-7-12(8-9,10(13)18)11(17)14-4-6-16-5-2-3-15-16/h2-3,5,9H,4,6-8H2,1H3,(H2,13,18)(H,14,17)
InChIKeyZBYMRUQWWXDVJI-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.70
Rot. Bonds5

About 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide (PubChem CID 80589627) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide
PubChem CID80589627
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCn2cccn2)(C(N)=S)C1
InChIInChI=1S/C12H18N4OS/c1-9-7-12(8-9,10(13)18)11(17)14-4-6-16-5-2-3-15-16/h2-3,5,9H,4,6-8H2,1H3,(H2,13,18)(H,14,17)
InChIKeyZBYMRUQWWXDVJI-UHFFFAOYSA-N
XLogP0.70
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.70
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-(aminomethyl)-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide
CID 80587901
1-(2-pyrazol-1-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096262
1-amino-3-methyl-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 112701607
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)amino]acetate
CID 80590232
1-carbamothioyl-3-methyl-N-(2-methylbutyl)cyclobutane-1-carboxamide
CID 80590120
1-methyl-3-(2-pyrazol-1-ylethyl)urea
CID 23548396
1-propyl-3-(2-pyrazol-1-ylethyl)thiourea
CID 115590289
1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
CID 106023710
1-carbamothioyl-N-(cyclohexylmethyl)-3-methylcyclobutane-1-carboxamide
CID 80593156
1-carbamothioyl-3-methyl-N-[(4-methyl-3-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 114956193
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80589712
2-amino-2-cyclopropyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 61461071

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide (CID 80589627) is 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide is CC1CC(C(=O)NCCn2cccn2)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide?
The InChIKey is ZBYMRUQWWXDVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-9-7-12(8-9,10(13)18)11(17)14-4-6-16-5-2-3-15-16/h2-3,5,9H,4,6-8H2,1H3,(H2,13,18)(H,14,17).
What are the key properties of 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-(2-pyrazol-1-ylethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80589627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).