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

C15H13BrClN3OS — CID 3003670

IUPAC1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea
SMILESO=C(CCNC(=S)Nc1ccc(Br)cn1)c1ccccc1Cl
InChIInChI=1S/C15H13BrClN3OS/c16-10-5-6-14(19-9-10)20-15(22)18-8-7-13(21)11-3-1-2-4-12(11)17/h1-6,9H,7-8H2,(H2,18,19,20,22)
InChIKeyXIIOAQCZRAHEDV-UHFFFAOYSA-N
MW398.71 g/mol
LogP4.06
Rot. Bonds5

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

1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea (PubChem CID 3003670) has the molecular formula C15H13BrClN3OS and a molecular weight of 398.71 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea
PubChem CID3003670
Molecular FormulaC15H13BrClN3OS
Molecular Weight398.71 g/mol
Exact Mass396.97
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea
SMILESO=C(CCNC(=S)Nc1ccc(Br)cn1)c1ccccc1Cl
InChIInChI=1S/C15H13BrClN3OS/c16-10-5-6-14(19-9-10)20-15(22)18-8-7-13(21)11-3-1-2-4-12(11)17/h1-6,9H,7-8H2,(H2,18,19,20,22)
InChIKeyXIIOAQCZRAHEDV-UHFFFAOYSA-N
XLogP4.06
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea (CID 3003670) is 1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea is O=C(CCNC(=S)Nc1ccc(Br)cn1)c1ccccc1Cl.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea?
The InChIKey is XIIOAQCZRAHEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3OS/c16-10-5-6-14(19-9-10)20-15(22)18-8-7-13(21)11-3-1-2-4-12(11)17/h1-6,9H,7-8H2,(H2,18,19,20,22).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea has a molecular weight of 398.71 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[3-(2-chlorophenyl)-3-oxopropyl]thiourea is sourced from PubChem (CID 3003670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).