1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide

C14H17ClN2OS — CID 107625996

IUPAC1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)C2(C(N)=S)CC(C)C2)c1
InChIInChI=1S/C14H17ClN2OS/c1-8-3-4-10(15)11(5-8)17-13(18)14(12(16)19)6-9(2)7-14/h3-5,9H,6-7H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyYBUCLKRANIPYNZ-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.29
Rot. Bonds3

About 1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 107625996) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
PubChem CID107625996
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)C2(C(N)=S)CC(C)C2)c1
InChIInChI=1S/C14H17ClN2OS/c1-8-3-4-10(15)11(5-8)17-13(18)14(12(16)19)6-9(2)7-14/h3-5,9H,6-7H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyYBUCLKRANIPYNZ-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.29
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

N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 82756973
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
CID 107625997
N-(2-chloro-5-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 103771809
1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 83078579
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxy-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593283
1-carbamothioyl-N-(3,5-dimethoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593032
N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 107612177
1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide
CID 107588762
1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide
CID 80592616
1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide
CID 80588951
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80596685

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide (CID 107625996) is 1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide is Cc1ccc(Cl)c(NC(=O)C2(C(N)=S)CC(C)C2)c1.
What is the InChIKey of 1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is YBUCLKRANIPYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-8-3-4-10(15)11(5-8)17-13(18)14(12(16)19)6-9(2)7-14/h3-5,9H,6-7H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 296.82 g/mol, XLogP of 3.29, 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)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 107625996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).