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

C12H11Br2N3S2 — CID 3003357

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea
SMILESS=C(NCCc1ccc(Br)s1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H11Br2N3S2/c13-8-1-4-11(16-7-8)17-12(18)15-6-5-9-2-3-10(14)19-9/h1-4,7H,5-6H2,(H2,15,16,17,18)
InChIKeyOTGPFHQJZARSDD-UHFFFAOYSA-N
MW421.18 g/mol
LogP4.20
Rot. Bonds4

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

1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea (PubChem CID 3003357) has the molecular formula C12H11Br2N3S2 and a molecular weight of 421.18 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea
PubChem CID3003357
Molecular FormulaC12H11Br2N3S2
Molecular Weight421.18 g/mol
Exact Mass418.88
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea
SMILESS=C(NCCc1ccc(Br)s1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H11Br2N3S2/c13-8-1-4-11(16-7-8)17-12(18)15-6-5-9-2-3-10(14)19-9/h1-4,7H,5-6H2,(H2,15,16,17,18)
InChIKeyOTGPFHQJZARSDD-UHFFFAOYSA-N
XLogP4.20
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.18
LogP ≤ 54.20
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-[2-(5-bromothiophen-2-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea (CID 3003357) is 1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea is S=C(NCCc1ccc(Br)s1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea?
The InChIKey is OTGPFHQJZARSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N3S2/c13-8-1-4-11(16-7-8)17-12(18)15-6-5-9-2-3-10(14)19-9/h1-4,7H,5-6H2,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea has a molecular weight of 421.18 g/mol, XLogP of 4.20, 4 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-[2-(5-bromothiophen-2-yl)ethyl]thiourea is sourced from PubChem (CID 3003357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).