1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea

C20H24ClN3S — CID 100723624

IUPAC1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
SMILESC[C@H]1CCCN(c2ccc(CNC(=S)Nc3ccccc3Cl)cc2)C1
InChIInChI=1S/C20H24ClN3S/c1-15-5-4-12-24(14-15)17-10-8-16(9-11-17)13-22-20(25)23-19-7-3-2-6-18(19)21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H2,22,23,25)/t15-/m0/s1
InChIKeyFELKPOFQIDQEJG-HNNXBMFYSA-N
MW373.95 g/mol
LogP5.06
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea

1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea (PubChem CID 100723624) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
PubChem CID100723624
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC Name1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
SMILESC[C@H]1CCCN(c2ccc(CNC(=S)Nc3ccccc3Cl)cc2)C1
InChIInChI=1S/C20H24ClN3S/c1-15-5-4-12-24(14-15)17-10-8-16(9-11-17)13-22-20(25)23-19-7-3-2-6-18(19)21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H2,22,23,25)/t15-/m0/s1
InChIKeyFELKPOFQIDQEJG-HNNXBMFYSA-N
XLogP5.06
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.95
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(Cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 929624
N-(2,6-dichlorophenyl)-N'-phenethylthiourea
CID 2826665
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
4-(4-Methylphenyl)-N-phenyl-1-piperazinecarbothioamide
CID 764351
3-(2-Chloro-6-methylphenyl)-1-[1,2-di(phenyl)ethyl]thiourea
CID 2725220
N-(o-tolyl)-4-(p-tolyl)piperazine-1-carbothioamide
CID 779376
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
N-(3-chloro-2-methylphenyl)-N'-(1-isopropyl-4-piperidinyl)thiourea
CID 971556
N-(2-chlorobenzyl)-N'-(3-fluorophenyl)thiourea
CID 2731424
N-benzyl-N-isopropyl-N'-(4-methylphenyl)thiourea
CID 2731779
N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 4228306
N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide
CID 4671173

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea (CID 100723624) is 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea is C[C@H]1CCCN(c2ccc(CNC(=S)Nc3ccccc3Cl)cc2)C1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea?
The InChIKey is FELKPOFQIDQEJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-15-5-4-12-24(14-15)17-10-8-16(9-11-17)13-22-20(25)23-19-7-3-2-6-18(19)21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H2,22,23,25)/t15-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea?
1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea has a molecular weight of 373.95 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea is sourced from PubChem (CID 100723624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).