(1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide

C17H20N2OS2 — CID 10268506

IUPAC(1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide
SMILESCSc1ccc(SC[C@@H]2CC=CC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H20N2OS2/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h2-3,6-9,13,16H,4-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyWHJBCSBRONPIJC-XJKSGUPXSA-N
MW332.49 g/mol
LogP3.72
Rot. Bonds6

About (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide

(1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 10268506) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide
PubChem CID10268506
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name(1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide
SMILESCSc1ccc(SC[C@@H]2CC=CC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C17H20N2OS2/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h2-3,6-9,13,16H,4-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyWHJBCSBRONPIJC-XJKSGUPXSA-N
XLogP3.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide (CID 10268506) is (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide is CSc1ccc(SC[C@@H]2CC=CC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is WHJBCSBRONPIJC-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h2-3,6-9,13,16H,4-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide?
(1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 332.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-N-(cyanomethyl)-6-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 10268506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).