1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea

C21H22ClN5O2S — CID 155490676

IUPAC1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea
SMILESCOc1cc(N2CCC(C(=O)NNC(=S)Nc3ccc(C#N)cc3)CC2)ccc1Cl
InChIInChI=1S/C21H22ClN5O2S/c1-29-19-12-17(6-7-18(19)22)27-10-8-15(9-11-27)20(28)25-26-21(30)24-16-4-2-14(13-23)3-5-16/h2-7,12,15H,8-11H2,1H3,(H,25,28)(H2,24,26,30)
InChIKeyLRBFDWGPFPVCMZ-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.45
Rot. Bonds4

About 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea

1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea (PubChem CID 155490676) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea.

Molecular Properties

Compound Name1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea
PubChem CID155490676
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea
SMILESCOc1cc(N2CCC(C(=O)NNC(=S)Nc3ccc(C#N)cc3)CC2)ccc1Cl
InChIInChI=1S/C21H22ClN5O2S/c1-29-19-12-17(6-7-18(19)22)27-10-8-15(9-11-27)20(28)25-26-21(30)24-16-4-2-14(13-23)3-5-16/h2-7,12,15H,8-11H2,1H3,(H,25,28)(H2,24,26,30)
InChIKeyLRBFDWGPFPVCMZ-UHFFFAOYSA-N
XLogP3.45
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-cyanophenyl)thiourea
CID 155490677
1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea
CID 155490678
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
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
1-(3-chlorophenyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 17152909
N-(2-methoxy-5-piperidin-1-ylphenyl)cyclobutanecarboxamide
CID 110426214
N-(5-chloro-2-methoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152311
N-(4-cyanophenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26687484
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55850200
methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 19391665
1-(3-chloro-4-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
CID 130360991

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea?
The IUPAC name of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea (CID 155490676) is 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea.
What is the SMILES notation for 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea?
The canonical SMILES for 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea is COc1cc(N2CCC(C(=O)NNC(=S)Nc3ccc(C#N)cc3)CC2)ccc1Cl.
What is the InChIKey of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea?
The InChIKey is LRBFDWGPFPVCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-29-19-12-17(6-7-18(19)22)27-10-8-15(9-11-27)20(28)25-26-21(30)24-16-4-2-14(13-23)3-5-16/h2-7,12,15H,8-11H2,1H3,(H,25,28)(H2,24,26,30).
What are the key properties of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea?
1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea has a molecular weight of 443.96 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(4-cyanophenyl)thiourea is sourced from PubChem (CID 155490676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).