1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide

C12H12Cl2N2OS — CID 80591786

IUPAC1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2cccc(Cl)c2Cl)CCC1
InChIInChI=1S/C12H12Cl2N2OS/c13-7-3-1-4-8(9(7)14)16-11(17)12(10(15)18)5-2-6-12/h1,3-4H,2,5-6H2,(H2,15,18)(H,16,17)
InChIKeyIUHSQXZFYNYNKQ-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.39
Rot. Bonds3

About 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide (PubChem CID 80591786) has the molecular formula C12H12Cl2N2OS and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
PubChem CID80591786
Molecular FormulaC12H12Cl2N2OS
Molecular Weight303.21 g/mol
Exact Mass302.00
IUPAC Name1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2cccc(Cl)c2Cl)CCC1
InChIInChI=1S/C12H12Cl2N2OS/c13-7-3-1-4-8(9(7)14)16-11(17)12(10(15)18)5-2-6-12/h1,3-4H,2,5-6H2,(H2,15,18)(H,16,17)
InChIKeyIUHSQXZFYNYNKQ-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.39
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)cyclobutane-1-carboxamide
CID 107625997
1-carbamothioyl-N-(2-chloro-4-iodophenyl)cyclopropane-1-carboxamide
CID 107605680
1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
CID 80589467
1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592381
1-cyano-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
CID 78994957
N-(2,3-dichlorophenyl)-1-methylcyclohexane-1-carboxamide
CID 141000204
1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide
CID 80589984
4-amino-N-(2,3-dichlorophenyl)oxane-4-carboxamide
CID 115293616
1-cyano-N-(2,3-dichlorophenyl)cyclopentane-1-carboxamide
CID 51246250
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
N-(2,3-dichlorophenyl)-1-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108980221
1-N-(2,3-dichlorophenyl)-1-N'-(2,5-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981367

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide (CID 80591786) is 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide is NC(=S)C1(C(=O)Nc2cccc(Cl)c2Cl)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide?
The InChIKey is IUHSQXZFYNYNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2OS/c13-7-3-1-4-8(9(7)14)16-11(17)12(10(15)18)5-2-6-12/h1,3-4H,2,5-6H2,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide has a molecular weight of 303.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80591786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).