1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

C20H23BrClN3S — CID 100715468

IUPAC1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(Br)c(Cl)c1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H23BrClN3S/c1-14(23-20(26)24-16-7-10-18(21)19(22)13-16)15-5-8-17(9-6-15)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12H2,1H3,(H2,23,24,26)/t14-/m0/s1
InChIKeyYLNSBFUCRXUQRS-AWEZNQCLSA-N
MW452.85 g/mol
LogP6.14
Rot. Bonds4

About 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (PubChem CID 100715468) has the molecular formula C20H23BrClN3S and a molecular weight of 452.85 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
PubChem CID100715468
Molecular FormulaC20H23BrClN3S
Molecular Weight452.85 g/mol
Exact Mass451.05
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(Br)c(Cl)c1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H23BrClN3S/c1-14(23-20(26)24-16-7-10-18(21)19(22)13-16)15-5-8-17(9-6-15)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12H2,1H3,(H2,23,24,26)/t14-/m0/s1
InChIKeyYLNSBFUCRXUQRS-AWEZNQCLSA-N
XLogP6.14
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.85
LogP ≤ 56.14
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

1-(4-bromo-3-chlorophenyl)-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155060
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048165
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-(3,4-difluorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154990
methyl 2-chloro-5-[[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100725722
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154958
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-(3,4-dimethoxyphenyl)-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725274

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (CID 100715468) is 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is C[C@H](NC(=S)Nc1ccc(Br)c(Cl)c1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is YLNSBFUCRXUQRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23BrClN3S/c1-14(23-20(26)24-16-7-10-18(21)19(22)13-16)15-5-8-17(9-6-15)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12H2,1H3,(H2,23,24,26)/t14-/m0/s1.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 452.85 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100715468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).