1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea

C17H27N3OS — CID 100728941

IUPAC1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea
SMILESCCSCCCNC(=O)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H27N3OS/c1-2-22-14-6-11-18-17(21)19-15-9-12-20(13-10-15)16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,18,19,21)
InChIKeyKUJSRNLSKUFJQJ-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.10
Rot. Bonds7

About 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea

1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea (PubChem CID 100728941) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea
PubChem CID100728941
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea
SMILESCCSCCCNC(=O)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H27N3OS/c1-2-22-14-6-11-18-17(21)19-15-9-12-20(13-10-15)16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,18,19,21)
InChIKeyKUJSRNLSKUFJQJ-UHFFFAOYSA-N
XLogP3.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-4-methylpentyl)-3-(1-phenylpiperidin-4-yl)urea
CID 111505174
1-cyclobutyl-3-[(1-phenylpiperidin-4-yl)methyl]urea
CID 141180797
N-(1-phenylpiperidin-4-yl)acetamide;hydrochloride
CID 155657873
N-(4-ethylsulfanylbutan-2-yl)-1-phenylpiperidin-4-amine
CID 103787492
1-(1-phenylpiperidin-4-yl)-3-(thietan-3-yl)urea
CID 136562095
N-phenyl-2-[4-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]piperidin-1-yl]acetamide
CID 112829656
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122012468
1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97240988
1-phenylmethoxy-3-(1-phenylpiperidin-4-yl)urea
CID 86842294
2,2-dimethyl-4-[(1-phenylpiperidin-4-yl)amino]butanoic acid
CID 122127131
4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
CID 55652195

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea?
The IUPAC name of 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea (CID 100728941) is 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea is CCSCCCNC(=O)NC1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea?
The InChIKey is KUJSRNLSKUFJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-2-22-14-6-11-18-17(21)19-15-9-12-20(13-10-15)16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea?
1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea has a molecular weight of 321.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)-3-(1-phenylpiperidin-4-yl)urea is sourced from PubChem (CID 100728941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).