cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C17H22N2OS2 — CID 10131775

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H22N2OS2/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyYSZNEWUCGOECCV-XJKSGUPXSA-N
MW334.51 g/mol
LogP3.95
Rot. Bonds6

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

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 10131775) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID10131775
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H22N2OS2/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyYSZNEWUCGOECCV-XJKSGUPXSA-N
XLogP3.95
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(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)-2-{[(3-bromophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10215685
trans-N-Cyanomethyl-2-(4-bromophenylsulfanylmethyl)cyclohexanecarboxamide
CID 10215686
(1R,2R)-N-(cyanomethyl)-2-{[(4-methylphenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10308440
(1R,2R)-2-{[(4-chlorophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10308614
trans-N-cyanomethyl-2-(4-methylsulfanylbenzenesulfonylmethyl)cyclohexanecarboxamide
CID 11624809
N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
CID 11338550
(1R,2R)-2-{[(3-chlorophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11659805

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 10131775) is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide is CSc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is YSZNEWUCGOECCV-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N2OS2/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 334.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10131775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).