1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea

C19H22ClN3S — CID 2402538

IUPAC1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea
SMILESS=C(Nc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22ClN3S/c20-17-8-4-5-9-18(17)22-19(24)21-16-10-12-23(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,21,22,24)
InChIKeyVFQCUBOUTDETBK-UHFFFAOYSA-N
MW359.93 g/mol
LogP4.29
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea

1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea (PubChem CID 2402538) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea
PubChem CID2402538
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea
SMILESS=C(Nc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22ClN3S/c20-17-8-4-5-9-18(17)22-19(24)21-16-10-12-23(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,21,22,24)
InChIKeyVFQCUBOUTDETBK-UHFFFAOYSA-N
XLogP4.29
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.93
LogP ≤ 54.29
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-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea (CID 2402538) is 1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea is S=C(Nc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea?
The InChIKey is VFQCUBOUTDETBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3S/c20-17-8-4-5-9-18(17)22-19(24)21-16-10-12-23(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,21,22,24).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea has a molecular weight of 359.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)thiourea is sourced from PubChem (CID 2402538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).