1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea

C13H11BrClN3S — CID 2211326

IUPAC1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H11BrClN3S/c1-8-3-2-6-16-12(8)18-13(19)17-11-5-4-9(14)7-10(11)15/h2-7H,1H3,(H2,16,17,18,19)
InChIKeyKEAKWJXFKMKZFP-UHFFFAOYSA-N
MW356.68 g/mol
LogP4.61
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 2211326) has the molecular formula C13H11BrClN3S and a molecular weight of 356.68 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID2211326
Molecular FormulaC13H11BrClN3S
Molecular Weight356.68 g/mol
Exact Mass354.95
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H11BrClN3S/c1-8-3-2-6-16-12(8)18-13(19)17-11-5-4-9(14)7-10(11)15/h2-7H,1H3,(H2,16,17,18,19)
InChIKeyKEAKWJXFKMKZFP-UHFFFAOYSA-N
XLogP4.61
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea (CID 2211326) is 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea is Cc1cccnc1NC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is KEAKWJXFKMKZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3S/c1-8-3-2-6-16-12(8)18-13(19)17-11-5-4-9(14)7-10(11)15/h2-7H,1H3,(H2,16,17,18,19).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 356.68 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 2211326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).