N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide

C15H18F2N2OS — CID 107805571

IUPACN-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1cccc(NC(=O)C2CCC(F)(F)CC2)c1C(N)=S
InChIInChI=1S/C15H18F2N2OS/c1-9-3-2-4-11(12(9)13(18)21)19-14(20)10-5-7-15(16,17)8-6-10/h2-4,10H,5-8H2,1H3,(H2,18,21)(H,19,20)
InChIKeyZQCCHODOZYZMPP-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.39
Rot. Bonds3

About N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide

N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 107805571) has the molecular formula C15H18F2N2OS and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID107805571
Molecular FormulaC15H18F2N2OS
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1cccc(NC(=O)C2CCC(F)(F)CC2)c1C(N)=S
InChIInChI=1S/C15H18F2N2OS/c1-9-3-2-4-11(12(9)13(18)21)19-14(20)10-5-7-15(16,17)8-6-10/h2-4,10H,5-8H2,1H3,(H2,18,21)(H,19,20)
InChIKeyZQCCHODOZYZMPP-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
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

N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800
N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805642
1-(2-carbamothioyl-3-methylphenyl)-3-(4-fluorophenyl)urea
CID 107798932
3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea
CID 107798930
N-(2-carbamothioyl-3-methylphenyl)pyridazine-4-carboxamide
CID 107805688
2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid
CID 64766478
N-(2-carbamothioyl-3-methylphenyl)-3,5-dihydroxybenzamide
CID 107805537
N-(2-carbamothioyl-3-methylphenyl)-3-fluoro-5-methylbenzamide
CID 107805792
N-(2-carbamothioyl-3-methylphenyl)-2-(2-fluorophenyl)acetamide
CID 107805598
N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide
CID 107805667

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide (CID 107805571) is N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide is Cc1cccc(NC(=O)C2CCC(F)(F)CC2)c1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is ZQCCHODOZYZMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2OS/c1-9-3-2-4-11(12(9)13(18)21)19-14(20)10-5-7-15(16,17)8-6-10/h2-4,10H,5-8H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide?
N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 312.39 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 N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 107805571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).