1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea

C16H24ClN3OS — CID 972870

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1Cl
InChIInChI=1S/C16H24ClN3OS/c1-12-5-8-20(9-6-12)10-7-18-16(22)19-13-3-4-15(21-2)14(17)11-13/h3-4,11-12H,5-10H2,1-2H3,(H2,18,19,22)
InChIKeyLWULRPYIMPIYQD-UHFFFAOYSA-N
MW341.91 g/mol
LogP3.37
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea

1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea (PubChem CID 972870) has the molecular formula C16H24ClN3OS and a molecular weight of 341.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea
PubChem CID972870
Molecular FormulaC16H24ClN3OS
Molecular Weight341.91 g/mol
Exact Mass341.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1Cl
InChIInChI=1S/C16H24ClN3OS/c1-12-5-8-20(9-6-12)10-7-18-16(22)19-13-3-4-15(21-2)14(17)11-13/h3-4,11-12H,5-10H2,1-2H3,(H2,18,19,22)
InChIKeyLWULRPYIMPIYQD-UHFFFAOYSA-N
XLogP3.37
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.91
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea (CID 972870) is 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea is COc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea?
The InChIKey is LWULRPYIMPIYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3OS/c1-12-5-8-20(9-6-12)10-7-18-16(22)19-13-3-4-15(21-2)14(17)11-13/h3-4,11-12H,5-10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea has a molecular weight of 341.91 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea is sourced from PubChem (CID 972870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).