1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea

C12H12BrN3S2 — CID 3003356

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea
SMILESS=C(NCCc1ccc(Br)s1)Nc1ccccn1
InChIInChI=1S/C12H12BrN3S2/c13-10-5-4-9(18-10)6-8-15-12(17)16-11-3-1-2-7-14-11/h1-5,7H,6,8H2,(H2,14,15,16,17)
InChIKeyGMBQOFRZDHGQGQ-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.43
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea (PubChem CID 3003356) has the molecular formula C12H12BrN3S2 and a molecular weight of 342.29 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea
PubChem CID3003356
Molecular FormulaC12H12BrN3S2
Molecular Weight342.29 g/mol
Exact Mass340.97
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea
SMILESS=C(NCCc1ccc(Br)s1)Nc1ccccn1
InChIInChI=1S/C12H12BrN3S2/c13-10-5-4-9(18-10)6-8-15-12(17)16-11-3-1-2-7-14-11/h1-5,7H,6,8H2,(H2,14,15,16,17)
InChIKeyGMBQOFRZDHGQGQ-UHFFFAOYSA-N
XLogP3.43
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.43
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-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea (CID 3003356) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea is S=C(NCCc1ccc(Br)s1)Nc1ccccn1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea?
The InChIKey is GMBQOFRZDHGQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S2/c13-10-5-4-9(18-10)6-8-15-12(17)16-11-3-1-2-7-14-11/h1-5,7H,6,8H2,(H2,14,15,16,17).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea has a molecular weight of 342.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea is sourced from PubChem (CID 3003356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).