1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea

C14H21N3O2S — CID 91161259

IUPAC1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea
SMILESCOc1cccc(NC(=O)NC2CCCN(SC)C2)c1
InChIInChI=1S/C14H21N3O2S/c1-19-13-7-3-5-11(9-13)15-14(18)16-12-6-4-8-17(10-12)20-2/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H2,15,16,18)
InChIKeyGXOSNOFLMFMQFA-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.56
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea

1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea (PubChem CID 91161259) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea
PubChem CID91161259
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea
SMILESCOc1cccc(NC(=O)NC2CCCN(SC)C2)c1
InChIInChI=1S/C14H21N3O2S/c1-19-13-7-3-5-11(9-13)15-14(18)16-12-6-4-8-17(10-12)20-2/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H2,15,16,18)
InChIKeyGXOSNOFLMFMQFA-UHFFFAOYSA-N
XLogP2.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
1-(3-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 71992926
1-(3-methoxyphenyl)-3-pyrrolidin-3-ylurea
CID 61310941
methyl 3-[[3-(difluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 56823494
1-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
(3S)-N-(3-methoxyphenyl)-3-(propanoylamino)piperidine-1-carboxamide
CID 95139124
1-(3-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989093
1-(3-methoxyphenyl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513464
tert-butyl N-[1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]carbamate
CID 47065724
N-cyclopentyl-N'-(3-methoxyphenyl)oxamide
CID 7541556
1-(5-azaspiro[3.5]nonan-8-yl)-3-(3-methoxyphenyl)urea
CID 61322127

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea (CID 91161259) is 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea is COc1cccc(NC(=O)NC2CCCN(SC)C2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea?
The InChIKey is GXOSNOFLMFMQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-19-13-7-3-5-11(9-13)15-14(18)16-12-6-4-8-17(10-12)20-2/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea?
1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea has a molecular weight of 295.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea is sourced from PubChem (CID 91161259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).