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

C16H19BrN2OS — CID 10215686

IUPACcis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2OS/c17-13-5-7-14(8-6-13)21-11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1
InChIKeyCUEOYJCOXOBRNN-SWLSCSKDSA-N
MW367.31 g/mol
LogP3.99
Rot. Bonds5

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

cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 10215686) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID10215686
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Namecis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2OS/c17-13-5-7-14(8-6-13)21-11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1
InChIKeyCUEOYJCOXOBRNN-SWLSCSKDSA-N
XLogP3.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.99
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

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)-2-{[(3-bromophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10215685
(1R,2R)-N-(cyanomethyl)-2-{[(4-methylphenyl)sulfanyl]methyl}cyclohexane-1-carboxamide
CID 10308440
(1R,2S)-N-(cyanomethyl)-2-[(Z)-2-[4-(methylsulfanyl)phenyl]ethenyl]cyclohexane-1-carboxamide
CID 11631049
2-(4-Bromo-phenylsulfanyl)-4-methyl-pentanoic acid cyanomethyl-amide
CID 22236170
2-(2-Bromo-phenylsulfanyl)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393685
2-(3-Bromo-phenylsulfanyl)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393686
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 10215686) is cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(Br)cc1.
What is the InChIKey of cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is CUEOYJCOXOBRNN-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c17-13-5-7-14(8-6-13)21-11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 367.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(4-bromophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10215686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).