1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide

C12H12F2N2OS — CID 103586162

IUPAC1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1cc(F)c(NC(=O)C2(C(N)=S)CC2)cc1F
InChIInChI=1S/C12H12F2N2OS/c1-6-4-8(14)9(5-7(6)13)16-11(17)12(2-3-12)10(15)18/h4-5H,2-3H2,1H3,(H2,15,18)(H,16,17)
InChIKeyXLAXUSXPGKMCTG-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.28
Rot. Bonds3

About 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide

1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 103586162) has the molecular formula C12H12F2N2OS and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
PubChem CID103586162
Molecular FormulaC12H12F2N2OS
Molecular Weight270.30 g/mol
Exact Mass270.06
IUPAC Name1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1cc(F)c(NC(=O)C2(C(N)=S)CC2)cc1F
InChIInChI=1S/C12H12F2N2OS/c1-6-4-8(14)9(5-7(6)13)16-11(17)12(2-3-12)10(15)18/h4-5H,2-3H2,1H3,(H2,15,18)(H,16,17)
InChIKeyXLAXUSXPGKMCTG-UHFFFAOYSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.28
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-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxamide
CID 80593248
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclopropane-1-carboxamide
CID 82818999
1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide
CID 80590029
1-carbamothioyl-N-(2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxamide
CID 107641986
1-cyano-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586091
1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
CID 80589467
N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 107612177
1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide
CID 80591492
1-amino-N-(2,5-difluoro-4-methylphenyl)-3-methylcyclohexane-1-carboxamide
CID 103585988
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 82801520
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide (CID 103586162) is 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide is Cc1cc(F)c(NC(=O)C2(C(N)=S)CC2)cc1F.
What is the InChIKey of 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is XLAXUSXPGKMCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS/c1-6-4-8(14)9(5-7(6)13)16-11(17)12(2-3-12)10(15)18/h4-5H,2-3H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide?
1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 270.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 103586162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).