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

C13H14BrN3S2 — CID 3003354

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccc(Br)s2)nc1
InChIInChI=1S/C13H14BrN3S2/c1-9-2-5-12(16-8-9)17-13(18)15-7-6-10-3-4-11(14)19-10/h2-5,8H,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyCCENZYREFLROEA-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.74
Rot. Bonds4

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

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 3003354) has the molecular formula C13H14BrN3S2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID3003354
Molecular FormulaC13H14BrN3S2
Molecular Weight356.31 g/mol
Exact Mass354.98
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NCCc2ccc(Br)s2)nc1
InChIInChI=1S/C13H14BrN3S2/c1-9-2-5-12(16-8-9)17-13(18)15-7-6-10-3-4-11(14)19-10/h2-5,8H,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyCCENZYREFLROEA-UHFFFAOYSA-N
XLogP3.74
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.74
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-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea (CID 3003354) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea is Cc1ccc(NC(=S)NCCc2ccc(Br)s2)nc1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is CCENZYREFLROEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S2/c1-9-2-5-12(16-8-9)17-13(18)15-7-6-10-3-4-11(14)19-10/h2-5,8H,6-7H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 356.31 g/mol, XLogP of 3.74, 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-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3003354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).