1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea

C19H31N3OS — CID 100632100

IUPAC1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC1CCN(CCCNC(=S)Nc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C19H31N3OS/c1-15(2)23-18-7-5-17(6-8-18)21-19(24)20-11-4-12-22-13-9-16(3)10-14-22/h5-8,15-16H,4,9-14H2,1-3H3,(H2,20,21,24)
InChIKeyFXVISAVKWWKCLK-UHFFFAOYSA-N
MW349.54 g/mol
LogP3.88
Rot. Bonds7

About 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea

1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100632100) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100632100
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC1CCN(CCCNC(=S)Nc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C19H31N3OS/c1-15(2)23-18-7-5-17(6-8-18)21-19(24)20-11-4-12-22-13-9-16(3)10-14-22/h5-8,15-16H,4,9-14H2,1-3H3,(H2,20,21,24)
InChIKeyFXVISAVKWWKCLK-UHFFFAOYSA-N
XLogP3.88
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100686796
2-(4-methylpiperidin-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 54807291
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 94497077
N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111867140
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111867165
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea
CID 12005199
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 92541853
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100632100) is 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea is CC1CCN(CCCNC(=S)Nc2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is FXVISAVKWWKCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-15(2)23-18-7-5-17(6-8-18)21-19(24)20-11-4-12-22-13-9-16(3)10-14-22/h5-8,15-16H,4,9-14H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 349.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100632100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).