1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea

C14H12BrCl2N3S — CID 19703970

IUPAC1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
SMILESS=C(NCCc1c(Cl)cccc1Cl)Nc1ncccc1Br
InChIInChI=1S/C14H12BrCl2N3S/c15-10-3-2-7-18-13(10)20-14(21)19-8-6-9-11(16)4-1-5-12(9)17/h1-5,7H,6,8H2,(H2,18,19,20,21)
InChIKeyPMUMLKQUYFRQQL-UHFFFAOYSA-N
MW405.15 g/mol
LogP4.68
Rot. Bonds4

About 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea

1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea (PubChem CID 19703970) has the molecular formula C14H12BrCl2N3S and a molecular weight of 405.15 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
PubChem CID19703970
Molecular FormulaC14H12BrCl2N3S
Molecular Weight405.15 g/mol
Exact Mass402.93
IUPAC Name1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
SMILESS=C(NCCc1c(Cl)cccc1Cl)Nc1ncccc1Br
InChIInChI=1S/C14H12BrCl2N3S/c15-10-3-2-7-18-13(10)20-14(21)19-8-6-9-11(16)4-1-5-12(9)17/h1-5,7H,6,8H2,(H2,18,19,20,21)
InChIKeyPMUMLKQUYFRQQL-UHFFFAOYSA-N
XLogP4.68
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.15
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluorophenyl)ethyl)-
CID 3001078
N-((4-chlorophenyl)methyl)pyridin-2-amine
CID 89881
Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-
CID 799959
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-
CID 2429552
1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea
CID 3003667
HI-240
CID 3001767
N-[2-(3-Fluorophenethyl)]-N'-[2-(5-bromopyridyl)]-thiourea
CID 3001770
HI-445
CID 3001929
1-(5-Bromopyridin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 3002105
1-(5-Chloropyridin-2-yl)-3-(2-phenylethyl)thiourea
CID 3001255
PETT deriv. 13
CID 3003670
1-(5-Chloropyridin-2-yl)-3-[2-(2,4,6-trifluorophenyl)ethyl]thiourea
CID 5327628

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea (CID 19703970) is 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea is S=C(NCCc1c(Cl)cccc1Cl)Nc1ncccc1Br.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea?
The InChIKey is PMUMLKQUYFRQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2N3S/c15-10-3-2-7-18-13(10)20-14(21)19-8-6-9-11(16)4-1-5-12(9)17/h1-5,7H,6,8H2,(H2,18,19,20,21).
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea?
1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea has a molecular weight of 405.15 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea is sourced from PubChem (CID 19703970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).