1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide

C15H18F2N2OS — CID 82801520

IUPAC1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(F)c(NC(=O)C2(C(N)=S)CCCCC2)c1F
InChIInChI=1S/C15H18F2N2OS/c1-9-5-6-10(16)12(11(9)17)19-14(20)15(13(18)21)7-3-2-4-8-15/h5-6H,2-4,7-8H2,1H3,(H2,18,21)(H,19,20)
InChIKeyAQRLPGHVLLVDEV-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.45
Rot. Bonds3

About 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide

1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 82801520) has the molecular formula C15H18F2N2OS and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide
PubChem CID82801520
Molecular FormulaC15H18F2N2OS
Molecular Weight312.38 g/mol
Exact Mass312.11
IUPAC Name1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(F)c(NC(=O)C2(C(N)=S)CCCCC2)c1F
InChIInChI=1S/C15H18F2N2OS/c1-9-5-6-10(16)12(11(9)17)19-14(20)15(13(18)21)7-3-2-4-8-15/h5-6H,2-4,7-8H2,1H3,(H2,18,21)(H,19,20)
InChIKeyAQRLPGHVLLVDEV-UHFFFAOYSA-N
XLogP3.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.45
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-(2,6-difluoro-3-methylphenyl)cyclopropane-1-carboxamide
CID 82818999
1-amino-N-(2,6-difluoro-3-methylphenyl)cyclopentane-1-carboxamide
CID 82818742
1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide
CID 115564577
N-(2,6-difluoro-3-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 82818995
1-carbamothioyl-N-(3-fluoro-5-methylphenyl)cyclohexane-1-carboxamide
CID 79049329
1-carbamothioyl-N-(2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxamide
CID 107641986
1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
CID 80589467
1-carbamothioyl-N-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxamide
CID 80593248
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
N-(2,6-difluoro-3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 82801087
1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586162
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide (CID 82801520) is 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide is Cc1ccc(F)c(NC(=O)C2(C(N)=S)CCCCC2)c1F.
What is the InChIKey of 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is AQRLPGHVLLVDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2OS/c1-9-5-6-10(16)12(11(9)17)19-14(20)15(13(18)21)7-3-2-4-8-15/h5-6H,2-4,7-8H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide?
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 312.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 82801520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).