cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide

C14H18N4OS — CID 10308326

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ncccn1
InChIInChI=1S/C14H18N4OS/c15-6-9-16-13(19)12-5-2-1-4-11(12)10-20-14-17-7-3-8-18-14/h3,7-8,11-12H,1-2,4-5,9-10H2,(H,16,19)/t11-,12+/m0/s1
InChIKeyPCSANLGBUPAFSL-NWDGAFQWSA-N
MW290.39 g/mol
LogP2.01
Rot. Bonds5

About cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide (PubChem CID 10308326) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
PubChem CID10308326
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ncccn1
InChIInChI=1S/C14H18N4OS/c15-6-9-16-13(19)12-5-2-1-4-11(12)10-20-14-17-7-3-8-18-14/h3,7-8,11-12H,1-2,4-5,9-10H2,(H,16,19)/t11-,12+/m0/s1
InChIKeyPCSANLGBUPAFSL-NWDGAFQWSA-N
XLogP2.01
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide (CID 10308326) is cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ncccn1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide?
The InChIKey is PCSANLGBUPAFSL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18N4OS/c15-6-9-16-13(19)12-5-2-1-4-11(12)10-20-14-17-7-3-8-18-14/h3,7-8,11-12H,1-2,4-5,9-10H2,(H,16,19)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide has a molecular weight of 290.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10308326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).