trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide

C22H24N2OS — CID 11667717

IUPACtrans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2ccccc2[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C22H24N2OS/c1-26-17-12-10-16(11-13-17)18-6-2-3-7-19(18)20-8-4-5-9-21(20)22(25)24-15-14-23/h2-3,6-7,10-13,20-21H,4-5,8-9,15H2,1H3,(H,24,25)/t20-,21+/m0/s1
InChIKeyUKQULZSZDDFLST-LEWJYISDSA-N
MW364.51 g/mol
LogP4.99
Rot. Bonds5

About trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 11667717) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
PubChem CID11667717
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2ccccc2[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C22H24N2OS/c1-26-17-12-10-16(11-13-17)18-6-2-3-7-19(18)20-8-4-5-9-21(20)22(25)24-15-14-23/h2-3,6-7,10-13,20-21H,4-5,8-9,15H2,1H3,(H,24,25)/t20-,21+/m0/s1
InChIKeyUKQULZSZDDFLST-LEWJYISDSA-N
XLogP4.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanecarboxamide derivative, (-)-34a
CID 11574887
trans-N-cyanomethyl-2-(4-fluorophenylsulfanylmethyl)-cyclohexanecarboxamide
CID 9901142
trans-N-cyanomethyl-2-(4-methylsulfanylphenylsulfanylmethyl)-Cyclohexanecarboxamide
CID 10131775
(1R,2R)-N-(cyanomethyl)-2-{[(3-fluorophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10193166
(1R,2R)-N-(cyanomethyl)-2-{[(4-iodophenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10194508
(1R,2R)-N-(cyanomethyl)-2-[(phenylsulfanyl)methyl]cyclohexane-1-carboxamide
CID 10214815
(1R,2R)-N-(cyanomethyl)-2-{[(4-methylphenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10308440
(1R,2R)-5,5-dichloro-N-(cyanomethyl)-2-{2-[4-(methylsulfanyl)phenyl]phenyl}cyclohexane-1-carboxamide
CID 23648445
N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
CID 11338550
5,5-dichloro-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
CID 44407011
(1S,2S)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(methylsulfanyl)phenyl]phenyl}cyclohexane-1-carboxamide
CID 23648444
(1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-{2-[4-(methylsulfanyl)phenyl]phenyl}cyclohexane-1-carboxamide
CID 23648446

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (CID 11667717) is trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide is CSc1ccc(-c2ccccc2[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is UKQULZSZDDFLST-LEWJYISDSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-26-17-12-10-16(11-13-17)18-6-2-3-7-19(18)20-8-4-5-9-21(20)22(25)24-15-14-23/h2-3,6-7,10-13,20-21H,4-5,8-9,15H2,1H3,(H,24,25)/t20-,21+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 364.51 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11667717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).