N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide

C17H20Cl2N2OS — CID 85078671

IUPACN-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N2OS/c18-14-6-5-13(16(19)9-14)11-23-10-12-3-1-2-4-15(12)17(22)21-8-7-20/h5-6,9,12,15H,1-4,8,10-11H2,(H,21,22)
InChIKeyZEPWHTUXYUZIHR-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.67
Rot. Bonds6

About N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide

N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 85078671) has the molecular formula C17H20Cl2N2OS and a molecular weight of 371.33 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID85078671
Molecular FormulaC17H20Cl2N2OS
Molecular Weight371.33 g/mol
Exact Mass370.07
IUPAC NameN-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N2OS/c18-14-6-5-13(16(19)9-14)11-23-10-12-3-1-2-4-15(12)17(22)21-8-7-20/h5-6,9,12,15H,1-4,8,10-11H2,(H,21,22)
InChIKeyZEPWHTUXYUZIHR-UHFFFAOYSA-N
XLogP4.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.67
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

cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 11530527
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700578
cis-(1R,2R)-2-[(4-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11652408
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100621291
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 10308576
cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700011
N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
CID 87700298
1-cyclohexyl-3-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]urea
CID 100744347
5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
CID 87983811
N-(cyclobutylmethyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]acetamide
CID 60578541
3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 18417010

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide (CID 85078671) is N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is ZEPWHTUXYUZIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2OS/c18-14-6-5-13(16(19)9-14)11-23-10-12-3-1-2-4-15(12)17(22)21-8-7-20/h5-6,9,12,15H,1-4,8,10-11H2,(H,21,22).
What are the key properties of N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide?
N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 371.33 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 85078671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).