1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C13H14BrN3OS2 — CID 3001090

IUPAC1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCOc1ccc(Br)cc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C13H14BrN3OS2/c1-18-11-3-2-10(14)8-9(11)4-5-15-12(19)17-13-16-6-7-20-13/h2-3,6-8H,4-5H2,1H3,(H2,15,16,17,19)
InChIKeyDCXXRUXBIXIQKD-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.44
Rot. Bonds5

About 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001090) has the molecular formula C13H14BrN3OS2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001090
Molecular FormulaC13H14BrN3OS2
Molecular Weight372.31 g/mol
Exact Mass370.98
IUPAC Name1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCOc1ccc(Br)cc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C13H14BrN3OS2/c1-18-11-3-2-10(14)8-9(11)4-5-15-12(19)17-13-16-6-7-20-13/h2-3,6-8H,4-5H2,1H3,(H2,15,16,17,19)
InChIKeyDCXXRUXBIXIQKD-UHFFFAOYSA-N
XLogP3.44
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001090) is 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is COc1ccc(Br)cc1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is DCXXRUXBIXIQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS2/c1-18-11-3-2-10(14)8-9(11)4-5-15-12(19)17-13-16-6-7-20-13/h2-3,6-8H,4-5H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 372.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).