1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea

C19H21Cl2N3S — CID 2098752

IUPAC1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21Cl2N3S/c20-15-6-7-18(17(21)12-15)23-19(25)22-16-8-10-24(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H2,22,23,25)
InChIKeyDSYPCNCZRPRTQR-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.94
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea

1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea (PubChem CID 2098752) has the molecular formula C19H21Cl2N3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea
PubChem CID2098752
Molecular FormulaC19H21Cl2N3S
Molecular Weight394.37 g/mol
Exact Mass393.08
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21Cl2N3S/c20-15-6-7-18(17(21)12-15)23-19(25)22-16-8-10-24(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H2,22,23,25)
InChIKeyDSYPCNCZRPRTQR-UHFFFAOYSA-N
XLogP4.94
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dichlorophenyl)-N'-phenethylthiourea
CID 2826665
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
N-(2,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
CID 881854
1,1-Dibenzyl-3-(2,4-dichlorophenyl)urea
CID 5175202
N-(3-chloro-2-methylphenyl)-N'-(1-isopropyl-4-piperidinyl)thiourea
CID 971556
1-(4-Chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218069
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
1-Benzyl-3-(4-chlorophenyl)thiourea
CID 773319
4-benzyl-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 881847
1-Cyclohexyl-3-(2,4-dichlorophenyl)thiourea
CID 886589
1-(4-Chlorobenzyl)-3-phenylthiourea
CID 1471468
1-(3-Chlorophenyl)-3-(phenylmethyl)thiourea
CID 826714

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea (CID 2098752) is 1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea is S=C(Nc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is DSYPCNCZRPRTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3S/c20-15-6-7-18(17(21)12-15)23-19(25)22-16-8-10-24(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H2,22,23,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 394.37 g/mol, XLogP of 4.94, 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-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 2098752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).