1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide

C12H12ClFN2OS — CID 80589467

IUPAC1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(Cl)cc2F)CCC1
InChIInChI=1S/C12H12ClFN2OS/c13-7-2-3-9(8(14)6-7)16-11(17)12(10(15)18)4-1-5-12/h2-3,6H,1,4-5H2,(H2,15,18)(H,16,17)
InChIKeyAMBOHPIHKIJDNZ-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.87
Rot. Bonds3

About 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 80589467) has the molecular formula C12H12ClFN2OS and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID80589467
Molecular FormulaC12H12ClFN2OS
Molecular Weight286.76 g/mol
Exact Mass286.03
IUPAC Name1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2ccc(Cl)cc2F)CCC1
InChIInChI=1S/C12H12ClFN2OS/c13-7-2-3-9(8(14)6-7)16-11(17)12(10(15)18)4-1-5-12/h2-3,6H,1,4-5H2,(H2,15,18)(H,16,17)
InChIKeyAMBOHPIHKIJDNZ-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.87
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-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
1-[(4-chloro-2-fluorophenyl)carbamoyl]cyclopropane-1-carbonyl chloride
CID 87344821
1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide
CID 80591492
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
CID 107625997
1-(aminomethyl)-N-(4-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 115452488
1-carbamothioyl-N-(2-chloro-4-iodophenyl)cyclopropane-1-carboxamide
CID 107605680
1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
CID 80591786
1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide
CID 115564577
1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586162
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 82801520
1-carbamothioyl-N-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxamide
CID 80593248
1-carbamothioyl-N-(2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxamide
CID 107641986

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide (CID 80589467) is 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide is NC(=S)C1(C(=O)Nc2ccc(Cl)cc2F)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is AMBOHPIHKIJDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2OS/c13-7-2-3-9(8(14)6-7)16-11(17)12(10(15)18)4-1-5-12/h2-3,6H,1,4-5H2,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 286.76 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80589467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).