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

C16H24ClN3S — CID 92541853

IUPAC1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCN(CCCNC(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C16H24ClN3S/c1-13-7-11-20(12-8-13)10-4-9-18-16(21)19-15-6-3-2-5-14(15)17/h2-3,5-6,13H,4,7-12H2,1H3,(H2,18,19,21)
InChIKeyZHUQPOPQSBQBCT-UHFFFAOYSA-N
MW325.91 g/mol
LogP3.75
Rot. Bonds5

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

1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 92541853) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
PubChem CID92541853
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCN(CCCNC(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C16H24ClN3S/c1-13-7-11-20(12-8-13)10-4-9-18-16(21)19-15-6-3-2-5-14(15)17/h2-3,5-6,13H,4,7-12H2,1H3,(H2,18,19,21)
InChIKeyZHUQPOPQSBQBCT-UHFFFAOYSA-N
XLogP3.75
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 100631697
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
1-(2-chlorophenyl)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]thiourea
CID 133216865
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100632100
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 94497077
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
N'-(2-chlorophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 2291374
methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate
CID 100630725
2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111386582
N'-(2-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]oxamide
CID 42390241

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea (CID 92541853) is 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea is CC1CCN(CCCNC(=S)Nc2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is ZHUQPOPQSBQBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c1-13-7-11-20(12-8-13)10-4-9-18-16(21)19-15-6-3-2-5-14(15)17/h2-3,5-6,13H,4,7-12H2,1H3,(H2,18,19,21).
What are the key properties of 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 325.91 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 92541853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).