trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide

C16H20N2OS — CID 11551007

IUPACtrans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1SCc1ccccc1
InChIInChI=1S/C16H20N2OS/c17-10-11-18-16(19)14-8-4-5-9-15(14)20-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-9,11-12H2,(H,18,19)/t14-,15-/m1/s1
InChIKeyIBCJXAMENBGMMP-HUUCEWRRSA-N
MW288.42 g/mol
LogP3.12
Rot. Bonds5

About trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide

trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 11551007) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID11551007
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Nametrans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1SCc1ccccc1
InChIInChI=1S/C16H20N2OS/c17-10-11-18-16(19)14-8-4-5-9-15(14)20-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-9,11-12H2,(H,18,19)/t14-,15-/m1/s1
InChIKeyIBCJXAMENBGMMP-HUUCEWRRSA-N
XLogP3.12
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 11551007) is trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1SCc1ccccc1.
What is the InChIKey of trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is IBCJXAMENBGMMP-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H20N2OS/c17-10-11-18-16(19)14-8-4-5-9-15(14)20-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-9,11-12H2,(H,18,19)/t14-,15-/m1/s1.
What are the key properties of trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide?
trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 288.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-benzylsulfanyl-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 11551007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).