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

C21H22ClN5O2S — CID 155490677

IUPAC1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea
SMILESCOc1cc(N2CCC(C(=O)NNC(=S)Nc3cccc(C#N)c3)CC2)ccc1Cl
InChIInChI=1S/C21H22ClN5O2S/c1-29-19-12-17(5-6-18(19)22)27-9-7-15(8-10-27)20(28)25-26-21(30)24-16-4-2-3-14(11-16)13-23/h2-6,11-12,15H,7-10H2,1H3,(H,25,28)(H2,24,26,30)
InChIKeyIEJDSNJIGBHXGJ-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.45
Rot. Bonds4

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

1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea (PubChem CID 155490677) 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-(3-cyanophenyl)thiourea.

Molecular Properties

Compound Name1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea
PubChem CID155490677
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea
SMILESCOc1cc(N2CCC(C(=O)NNC(=S)Nc3cccc(C#N)c3)CC2)ccc1Cl
InChIInChI=1S/C21H22ClN5O2S/c1-29-19-12-17(5-6-18(19)22)27-9-7-15(8-10-27)20(28)25-26-21(30)24-16-4-2-3-14(11-16)13-23/h2-6,11-12,15H,7-10H2,1H3,(H,25,28)(H2,24,26,30)
InChIKeyIEJDSNJIGBHXGJ-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-(4-cyanophenyl)thiourea
CID 155490676
1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3,5-dichlorophenyl)thiourea
CID 155490678
N-(3-cyanophenyl)-1-(2,6-dimethoxybenzoyl)piperidine-4-carboxamide
CID 113008763
N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide
CID 172634592
1-N-(3-chloro-4-methylphenyl)-4-N-(3-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109151001
N-(3-cyanophenyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 26727729
N-(4-chloro-2,5-dimethoxyphenyl)-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17153018
2-N-(3-chloro-4-methoxyphenyl)-1-N-(3-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 109143267
N-(3-cyanophenyl)-1-methylpiperidine-3-carboxamide
CID 110864808
N-(4-chloro-2,5-dimethoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152391
1-(3-chlorophenyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 17152909
N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide
CID 137455060

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea?
The IUPAC name of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea (CID 155490677) is 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea.
What is the SMILES notation for 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea?
The canonical SMILES for 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea is COc1cc(N2CCC(C(=O)NNC(=S)Nc3cccc(C#N)c3)CC2)ccc1Cl.
What is the InChIKey of 1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea?
The InChIKey is IEJDSNJIGBHXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-29-19-12-17(5-6-18(19)22)27-9-7-15(8-10-27)20(28)25-26-21(30)24-16-4-2-3-14(11-16)13-23/h2-6,11-12,15H,7-10H2,1H3,(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-cyanophenyl)thiourea?
1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-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-(3-cyanophenyl)thiourea is sourced from PubChem (CID 155490677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).