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

C16H21N3OS — CID 10308447

IUPACcis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(N)c1
InChIInChI=1S/C16H21N3OS/c17-8-9-19-16(20)15-7-2-1-4-12(15)11-21-14-6-3-5-13(18)10-14/h3,5-6,10,12,15H,1-2,4,7,9,11,18H2,(H,19,20)/t12-,15+/m0/s1
InChIKeyXGVPHSZQGMEESH-SWLSCSKDSA-N
MW303.43 g/mol
LogP2.81
Rot. Bonds5

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

cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 10308447) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID10308447
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Namecis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(N)c1
InChIInChI=1S/C16H21N3OS/c17-8-9-19-16(20)15-7-2-1-4-12(15)11-21-14-6-3-5-13(18)10-14/h3,5-6,10,12,15H,1-2,4,7,9,11,18H2,(H,19,20)/t12-,15+/m0/s1
InChIKeyXGVPHSZQGMEESH-SWLSCSKDSA-N
XLogP2.81
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 10308447) is cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(N)c1.
What is the InChIKey of cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is XGVPHSZQGMEESH-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-8-9-19-16(20)15-7-2-1-4-12(15)11-21-14-6-3-5-13(18)10-14/h3,5-6,10,12,15H,1-2,4,7,9,11,18H2,(H,19,20)/t12-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(3-aminophenyl)sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10308447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).