cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C16H19FN2OS — CID 10193166

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(F)c1
InChIInChI=1S/C16H19FN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1
InChIKeyMUUOLAUSYVJCBN-SWLSCSKDSA-N
MW306.41 g/mol
LogP3.36
Rot. Bonds5

About cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 10193166) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID10193166
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(F)c1
InChIInChI=1S/C16H19FN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1
InChIKeyMUUOLAUSYVJCBN-SWLSCSKDSA-N
XLogP3.36
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.36
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 cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 10193166) is cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(F)c1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is MUUOLAUSYVJCBN-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H19FN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 3.36, 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-[(3-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10193166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).