trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide

C14H18N4OS — CID 87700297

IUPACtrans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@H]1CCCC[C@@H]1C(S)c1ncccn1
InChIInChI=1S/C14H18N4OS/c15-6-9-18-14(19)11-5-2-1-4-10(11)12(20)13-16-7-3-8-17-13/h3,7-8,10-12,20H,1-2,4-5,9H2,(H,18,19)/t10-,11-,12?/m0/s1
InChIKeyHJEIUZDVRQQNLP-NDQFZYFBSA-N
MW290.39 g/mol
LogP1.89
Rot. Bonds4

About trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide

trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide (PubChem CID 87700297) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide
PubChem CID87700297
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Nametrans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@H]1CCCC[C@@H]1C(S)c1ncccn1
InChIInChI=1S/C14H18N4OS/c15-6-9-18-14(19)11-5-2-1-4-10(11)12(20)13-16-7-3-8-17-13/h3,7-8,10-12,20H,1-2,4-5,9H2,(H,18,19)/t10-,11-,12?/m0/s1
InChIKeyHJEIUZDVRQQNLP-NDQFZYFBSA-N
XLogP1.89
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide (CID 87700297) is trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@H]1CCCC[C@@H]1C(S)c1ncccn1.
What is the InChIKey of trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is HJEIUZDVRQQNLP-NDQFZYFBSA-N. The full InChI is InChI=1S/C14H18N4OS/c15-6-9-18-14(19)11-5-2-1-4-10(11)12(20)13-16-7-3-8-17-13/h3,7-8,10-12,20H,1-2,4-5,9H2,(H,18,19)/t10-,11-,12?/m0/s1.
What are the key properties of trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide?
trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 290.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(cyanomethyl)-2-[pyrimidin-2-yl(sulfanyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87700297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).