1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea

C20H21Cl3N4O2S — CID 155490678

IUPAC1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea
SMILESCOc1cc(N2CCC(C(=O)NNC(=S)Nc3cc(Cl)cc(Cl)c3)CC2)ccc1Cl
InChIInChI=1S/C20H21Cl3N4O2S/c1-29-18-11-16(2-3-17(18)23)27-6-4-12(5-7-27)19(28)25-26-20(30)24-15-9-13(21)8-14(22)10-15/h2-3,8-12H,4-7H2,1H3,(H,25,28)(H2,24,26,30)
InChIKeyUCIIZADVUREIMY-UHFFFAOYSA-N
MW487.84 g/mol
LogP4.89
Rot. Bonds4

About 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea

1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea (PubChem CID 155490678) has the molecular formula C20H21Cl3N4O2S and a molecular weight of 487.84 g/mol. Its IUPAC name is 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea
PubChem CID155490678
Molecular FormulaC20H21Cl3N4O2S
Molecular Weight487.84 g/mol
Exact Mass486.05
IUPAC Name1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea
SMILESCOc1cc(N2CCC(C(=O)NNC(=S)Nc3cc(Cl)cc(Cl)c3)CC2)ccc1Cl
InChIInChI=1S/C20H21Cl3N4O2S/c1-29-18-11-16(2-3-17(18)23)27-6-4-12(5-7-27)19(28)25-26-20(30)24-15-9-13(21)8-14(22)10-15/h2-3,8-12H,4-7H2,1H3,(H,25,28)(H2,24,26,30)
InChIKeyUCIIZADVUREIMY-UHFFFAOYSA-N
XLogP4.89
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.84
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea
CID 155490676
1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea
CID 155490677
N-(3,5-dichlorophenyl)-1-phenylpiperidine-4-carboxamide
CID 17152302
N-(4-chloro-2,5-dimethoxyphenyl)-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17153018
N-(4-chloro-2,5-dimethoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152391
methyl 4-[(3,5-dichlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 110754243
1-(3-chlorophenyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 17152909
N-(5-chloro-2-methoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152311
N-(2-methoxy-5-piperidin-1-ylphenyl)cyclobutanecarboxamide
CID 110426214
1-(4-chloro-3-methoxyphenyl)-N-methylpyrrolidin-3-amine
CID 107622018
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea (CID 155490678) is 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea is COc1cc(N2CCC(C(=O)NNC(=S)Nc3cc(Cl)cc(Cl)c3)CC2)ccc1Cl.
What is the InChIKey of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea?
The InChIKey is UCIIZADVUREIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N4O2S/c1-29-18-11-16(2-3-17(18)23)27-6-4-12(5-7-27)19(28)25-26-20(30)24-15-9-13(21)8-14(22)10-15/h2-3,8-12H,4-7H2,1H3,(H,25,28)(H2,24,26,30).
What are the key properties of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea?
1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea has a molecular weight of 487.84 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea is sourced from PubChem (CID 155490678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).