1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea

C17H25BrClN3S — CID 100686441

IUPAC1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
SMILESCC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H25BrClN3S/c1-2-14-6-3-4-10-22(14)11-5-9-20-17(23)21-13-7-8-15(18)16(19)12-13/h7-8,12,14H,2-6,9-11H2,1H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyRRZNOIBJECVDHH-AWEZNQCLSA-N
MW418.83 g/mol
LogP5.04
Rot. Bonds6

About 1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea (PubChem CID 100686441) has the molecular formula C17H25BrClN3S and a molecular weight of 418.83 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
PubChem CID100686441
Molecular FormulaC17H25BrClN3S
Molecular Weight418.83 g/mol
Exact Mass417.06
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
SMILESCC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H25BrClN3S/c1-2-14-6-3-4-10-22(14)11-5-9-20-17(23)21-13-7-8-15(18)16(19)12-13/h7-8,12,14H,2-6,9-11H2,1H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyRRZNOIBJECVDHH-AWEZNQCLSA-N
XLogP5.04
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.83
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
CID 133154550
1-(3,4-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100686423
1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686164
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100686796
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100686822
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-pyridin-3-ylthiourea
CID 133154592
1-(3-chlorophenyl)-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706022
1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706023
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100686869
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 133154559

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea (CID 100686441) is 1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea is CC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea?
The InChIKey is RRZNOIBJECVDHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25BrClN3S/c1-2-14-6-3-4-10-22(14)11-5-9-20-17(23)21-13-7-8-15(18)16(19)12-13/h7-8,12,14H,2-6,9-11H2,1H3,(H2,20,21,23)/t14-/m0/s1.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea has a molecular weight of 418.83 g/mol, XLogP of 5.04, 6 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-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 100686441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).