N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide

C23H29N3OS — CID 10340672

IUPACN-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNC(=O)Cc1ccccc1
InChIInChI=1S/C23H29N3OS/c1-24-22(28)23(20-11-7-14-25-17-20)13-6-5-10-19(23)12-15-26-21(27)16-18-8-3-2-4-9-18/h2-4,7-9,11,14,17,19H,5-6,10,12-13,15-16H2,1H3,(H,24,28)(H,26,27)/t19-,23+/m1/s1
InChIKeyJSDNLWLQPBCUBL-XXBNENTESA-N
MW395.57 g/mol
LogP3.81
Rot. Bonds7

About N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide

N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide (PubChem CID 10340672) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide
PubChem CID10340672
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC NameN-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNC(=O)Cc1ccccc1
InChIInChI=1S/C23H29N3OS/c1-24-22(28)23(20-11-7-14-25-17-20)13-6-5-10-19(23)12-15-26-21(27)16-18-8-3-2-4-9-18/h2-4,7-9,11,14,17,19H,5-6,10,12-13,15-16H2,1H3,(H,24,28)(H,26,27)/t19-,23+/m1/s1
InChIKeyJSDNLWLQPBCUBL-XXBNENTESA-N
XLogP3.81
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide?
The IUPAC name of N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide (CID 10340672) is N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide is CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNC(=O)Cc1ccccc1.
What is the InChIKey of N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide?
The InChIKey is JSDNLWLQPBCUBL-XXBNENTESA-N. The full InChI is InChI=1S/C23H29N3OS/c1-24-22(28)23(20-11-7-14-25-17-20)13-6-5-10-19(23)12-15-26-21(27)16-18-8-3-2-4-9-18/h2-4,7-9,11,14,17,19H,5-6,10,12-13,15-16H2,1H3,(H,24,28)(H,26,27)/t19-,23+/m1/s1.
What are the key properties of N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide?
N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide has a molecular weight of 395.57 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 10340672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).