1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea

C20H24ClN3S — CID 17264882

IUPAC1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3S/c1-15-7-8-17(21)13-19(15)23-20(25)22-18-9-11-24(12-10-18)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H2,22,23,25)
InChIKeyRNMVIPRUPLKBSF-UHFFFAOYSA-N
MW373.95 g/mol
LogP4.60
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea

1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea (PubChem CID 17264882) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea
PubChem CID17264882
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3S/c1-15-7-8-17(21)13-19(15)23-20(25)22-18-9-11-24(12-10-18)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H2,22,23,25)
InChIKeyRNMVIPRUPLKBSF-UHFFFAOYSA-N
XLogP4.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 54.60
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

1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(2-methylphenyl)thiourea
CID 8657958
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19654170
N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578
1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1294943
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
2-N-(1-benzylpiperidin-4-yl)-4-chlorobenzene-1,2-diamine
CID 22922520
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400
N-(1-benzylpiperidin-4-yl)-N'-(2-chloro-4,6-dimethylphenyl)oxamide
CID 108532245
1-benzyl-N-(5-chloro-2-ethoxyphenyl)piperidin-4-amine
CID 113232473
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea (CID 17264882) is 1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea is Cc1ccc(Cl)cc1NC(=S)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea?
The InChIKey is RNMVIPRUPLKBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-15-7-8-17(21)13-19(15)23-20(25)22-18-9-11-24(12-10-18)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H2,22,23,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea has a molecular weight of 373.95 g/mol, XLogP of 4.60, 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-(5-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 17264882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).