1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C20H22ClN3OS — CID 2211640

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1)N1CCCCC1
InChIInChI=1S/C20H22ClN3OS/c21-17-8-4-15(5-9-17)14-22-20(26)23-18-10-6-16(7-11-18)19(25)24-12-2-1-3-13-24/h4-11H,1-3,12-14H2,(H2,22,23,26)
InChIKeyYDINMXBDMOEVMK-UHFFFAOYSA-N
MW387.94 g/mol
LogP4.45
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 2211640) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID2211640
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1)N1CCCCC1
InChIInChI=1S/C20H22ClN3OS/c21-17-8-4-15(5-9-17)14-22-20(26)23-18-10-6-16(7-11-18)19(25)24-12-2-1-3-13-24/h4-11H,1-3,12-14H2,(H2,22,23,26)
InChIKeyYDINMXBDMOEVMK-UHFFFAOYSA-N
XLogP4.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 2211640) is 1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is O=C(c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1)N1CCCCC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is YDINMXBDMOEVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c21-17-8-4-15(5-9-17)14-22-20(26)23-18-10-6-16(7-11-18)19(25)24-12-2-1-3-13-24/h4-11H,1-3,12-14H2,(H2,22,23,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 387.94 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 2211640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).