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

C16H15BrN4S — CID 3001140

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESS=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cn1
InChIInChI=1S/C16H15BrN4S/c17-12-5-6-15(20-10-12)21-16(22)18-8-7-11-9-19-14-4-2-1-3-13(11)14/h1-6,9-10,19H,7-8H2,(H2,18,20,21,22)
InChIKeyGYXKZCBDZOVHQK-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.85
Rot. Bonds4

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

1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea (PubChem CID 3001140) has the molecular formula C16H15BrN4S and a molecular weight of 375.30 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
PubChem CID3001140
Molecular FormulaC16H15BrN4S
Molecular Weight375.30 g/mol
Exact Mass374.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESS=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cn1
InChIInChI=1S/C16H15BrN4S/c17-12-5-6-15(20-10-12)21-16(22)18-8-7-11-9-19-14-4-2-1-3-13(11)14/h1-6,9-10,19H,7-8H2,(H2,18,20,21,22)
InChIKeyGYXKZCBDZOVHQK-UHFFFAOYSA-N
XLogP3.85
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea (CID 3001140) is 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea is S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The InChIKey is GYXKZCBDZOVHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4S/c17-12-5-6-15(20-10-12)21-16(22)18-8-7-11-9-19-14-4-2-1-3-13(11)14/h1-6,9-10,19H,7-8H2,(H2,18,20,21,22).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea has a molecular weight of 375.30 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 3001140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).