2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide

C22H28N4OS — CID 4250189

IUPAC2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCCC1
InChIInChI=1S/C22H28N4OS/c27-21(25-20-11-5-2-6-12-20)15-24-22(28)26(16-18-8-3-1-4-9-18)17-19-10-7-13-23-14-19/h1,3-4,7-10,13-14,20H,2,5-6,11-12,15-17H2,(H,24,28)(H,25,27)
InChIKeyMRZFOIAQGSAOPX-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.41
Rot. Bonds7

About 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide (PubChem CID 4250189) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide
PubChem CID4250189
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCCC1
InChIInChI=1S/C22H28N4OS/c27-21(25-20-11-5-2-6-12-20)15-24-22(28)26(16-18-8-3-1-4-9-18)17-19-10-7-13-23-14-19/h1,3-4,7-10,13-14,20H,2,5-6,11-12,15-17H2,(H,24,28)(H,25,27)
InChIKeyMRZFOIAQGSAOPX-UHFFFAOYSA-N
XLogP3.41
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyl-3-(3-pyridylmethyl)urea
CID 650313
(2S)-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-(pyridin-2-ylmethylamino)pentanamide
CID 146970182
1-Benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726729
N-benzyl-N-isopropyl-N'-3-pyridinylthiourea
CID 715438
2-[2-Oxo-6-phenyl-3-(3-pyridin-3-ylmethyl-ureido)-2H-pyridin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10029919
2-[2-Oxo-6-phenyl-3-((S)-3-pyridin-4-ylmethyl-ureido)-2H-pyridin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10052690
N-[(6-carbamimidoylpyridin-3-yl)methyl]-2-{2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 11762589
N,N-Diethyl-2-[2-oxo-5-pyridin-2-yl-3-(3-m-tolyl-ureido)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-acetamide
CID 10323637
N'-(2-Phenylethyl)-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017378
N-benzyl-N'-phenyl-N-(4-pyridinylmethyl)thiourea
CID 935259
1-Benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
CID 951311
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(1-pyridin-3-ylethyl)thiourea
CID 3258476

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide?
The IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide (CID 4250189) is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide is O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCCC1.
What is the InChIKey of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide?
The InChIKey is MRZFOIAQGSAOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c27-21(25-20-11-5-2-6-12-20)15-24-22(28)26(16-18-8-3-1-4-9-18)17-19-10-7-13-23-14-19/h1,3-4,7-10,13-14,20H,2,5-6,11-12,15-17H2,(H,24,28)(H,25,27).
What are the key properties of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide?
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide has a molecular weight of 396.56 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-cyclohexylacetamide is sourced from PubChem (CID 4250189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).