1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea

C13H11BrClN3S — CID 10247711

IUPAC1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1ccc(Br)cn1
InChIInChI=1S/C13H11BrClN3S/c14-10-5-6-12(16-8-10)18-13(19)17-7-9-3-1-2-4-11(9)15/h1-6,8H,7H2,(H2,16,17,18,19)
InChIKeyJIJHBWKWPSUQFC-UHFFFAOYSA-N
MW356.68 g/mol
LogP3.98
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea (PubChem CID 10247711) has the molecular formula C13H11BrClN3S and a molecular weight of 356.68 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea
PubChem CID10247711
Molecular FormulaC13H11BrClN3S
Molecular Weight356.68 g/mol
Exact Mass354.95
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1ccc(Br)cn1
InChIInChI=1S/C13H11BrClN3S/c14-10-5-6-12(16-8-10)18-13(19)17-7-9-3-1-2-4-11(9)15/h1-6,8H,7H2,(H2,16,17,18,19)
InChIKeyJIJHBWKWPSUQFC-UHFFFAOYSA-N
XLogP3.98
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.68
LogP ≤ 53.98
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-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea (CID 10247711) is 1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea is S=C(NCc1ccccc1Cl)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea?
The InChIKey is JIJHBWKWPSUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3S/c14-10-5-6-12(16-8-10)18-13(19)17-7-9-3-1-2-4-11(9)15/h1-6,8H,7H2,(H2,16,17,18,19).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea has a molecular weight of 356.68 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[(2-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 10247711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).