1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea

C15H14BrN5S — CID 3001143

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea
SMILESS=C(NCCc1nc2ccccc2[nH]1)Nc1ccc(Br)cn1
InChIInChI=1S/C15H14BrN5S/c16-10-5-6-13(18-9-10)21-15(22)17-8-7-14-19-11-3-1-2-4-12(11)20-14/h1-6,9H,7-8H2,(H,19,20)(H2,17,18,21,22)
InChIKeyBZQJNJHZOGPJJO-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.25
Rot. Bonds4

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea (PubChem CID 3001143) has the molecular formula C15H14BrN5S and a molecular weight of 376.28 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea
PubChem CID3001143
Molecular FormulaC15H14BrN5S
Molecular Weight376.28 g/mol
Exact Mass375.02
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea
SMILESS=C(NCCc1nc2ccccc2[nH]1)Nc1ccc(Br)cn1
InChIInChI=1S/C15H14BrN5S/c16-10-5-6-13(18-9-10)21-15(22)17-8-7-14-19-11-3-1-2-4-12(11)20-14/h1-6,9H,7-8H2,(H,19,20)(H2,17,18,21,22)
InChIKeyBZQJNJHZOGPJJO-UHFFFAOYSA-N
XLogP3.25
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.25
H-Bond Donors ≤ 53
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-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea (CID 3001143) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea is S=C(NCCc1nc2ccccc2[nH]1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea?
The InChIKey is BZQJNJHZOGPJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5S/c16-10-5-6-13(18-9-10)21-15(22)17-8-7-14-19-11-3-1-2-4-12(11)20-14/h1-6,9H,7-8H2,(H,19,20)(H2,17,18,21,22).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea has a molecular weight of 376.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromo-2-pyridinyl)thiourea is sourced from PubChem (CID 3001143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).