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

C16H19IN2OS — CID 10194508

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(I)cc1
InChIInChI=1S/C16H19IN2OS/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
InChIKeyWCIYWJRSGCNQJW-SWLSCSKDSA-N
MW414.31 g/mol
LogP3.83
Rot. Bonds5

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

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 10194508) has the molecular formula C16H19IN2OS and a molecular weight of 414.31 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID10194508
Molecular FormulaC16H19IN2OS
Molecular Weight414.31 g/mol
Exact Mass414.03
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(I)cc1
InChIInChI=1S/C16H19IN2OS/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
InChIKeyWCIYWJRSGCNQJW-SWLSCSKDSA-N
XLogP3.83
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 10194508) is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(I)cc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is WCIYWJRSGCNQJW-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H19IN2OS/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)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 414.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-iodophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10194508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).