1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide

C22H25NO2S2 — CID 89417733

IUPAC1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(SC(=O)Sc2ccccc2)c(NC(=O)C2(C)CCCCC2)c1
InChIInChI=1S/C22H25NO2S2/c1-16-11-12-19(27-21(25)26-17-9-5-3-6-10-17)18(15-16)23-20(24)22(2)13-7-4-8-14-22/h3,5-6,9-12,15H,4,7-8,13-14H2,1-2H3,(H,23,24)
InChIKeyMGWFMXHUQSJFBH-UHFFFAOYSA-N
MW399.58 g/mol
LogP6.91
Rot. Bonds4

About 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide

1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide (PubChem CID 89417733) has the molecular formula C22H25NO2S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide
PubChem CID89417733
Molecular FormulaC22H25NO2S2
Molecular Weight399.58 g/mol
Exact Mass399.13
IUPAC Name1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(SC(=O)Sc2ccccc2)c(NC(=O)C2(C)CCCCC2)c1
InChIInChI=1S/C22H25NO2S2/c1-16-11-12-19(27-21(25)26-17-9-5-3-6-10-17)18(15-16)23-20(24)22(2)13-7-4-8-14-22/h3,5-6,9-12,15H,4,7-8,13-14H2,1-2H3,(H,23,24)
InChIKeyMGWFMXHUQSJFBH-UHFFFAOYSA-N
XLogP6.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-1-methylcyclohexane-1-carboxamide
CID 56695193
5-methyl-2-[(1-methylcyclohexanecarbonyl)amino]benzoic acid
CID 106826163
S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
CID 88968594
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide
CID 106828212
methyl 5-methyl-2-[(1-methylcyclopentanecarbonyl)amino]benzoate
CID 112729549
5-fluoro-2-[(1-methylcyclohexanecarbonyl)amino]benzoic acid
CID 106826165
N-(5-bromo-2-methylphenyl)-1-methylcyclohexane-1-carboxamide
CID 106827400
N-(2,4-dimethylphenyl)-4-methylpiperidine-4-carboxamide
CID 63121544
S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride
CID 162328297
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate
CID 22956225

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide (CID 89417733) is 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide is Cc1ccc(SC(=O)Sc2ccccc2)c(NC(=O)C2(C)CCCCC2)c1.
What is the InChIKey of 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide?
The InChIKey is MGWFMXHUQSJFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S2/c1-16-11-12-19(27-21(25)26-17-9-5-3-6-10-17)18(15-16)23-20(24)22(2)13-7-4-8-14-22/h3,5-6,9-12,15H,4,7-8,13-14H2,1-2H3,(H,23,24).
What are the key properties of 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide?
1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide has a molecular weight of 399.58 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 89417733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).