1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide

C13H15ClN2OS — CID 107625997

IUPAC1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)C2(C(N)=S)CCC2)c1
InChIInChI=1S/C13H15ClN2OS/c1-8-3-4-9(14)10(7-8)16-12(17)13(11(15)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyRIHXKMSXFJIUMT-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.04
Rot. Bonds3

About 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide (PubChem CID 107625997) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
PubChem CID107625997
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)C2(C(N)=S)CCC2)c1
InChIInChI=1S/C13H15ClN2OS/c1-8-3-4-9(14)10(7-8)16-12(17)13(11(15)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyRIHXKMSXFJIUMT-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 107625996
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
CID 80591786
1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
CID 80589467
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891
1-carbamothioyl-N-(2-chloro-4-iodophenyl)cyclopropane-1-carboxamide
CID 107605680
1-carbamothioyl-N-(3-fluoro-5-methylphenyl)cyclohexane-1-carboxamide
CID 79049329
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide
CID 80591376
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596684
N-(2-fluoro-5-methylphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919645

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide (CID 107625997) is 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide is Cc1ccc(Cl)c(NC(=O)C2(C(N)=S)CCC2)c1.
What is the InChIKey of 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide?
The InChIKey is RIHXKMSXFJIUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-8-3-4-9(14)10(7-8)16-12(17)13(11(15)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide has a molecular weight of 282.80 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 107625997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).