1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea

C12H11BrN4OS2 — CID 155535018

IUPAC1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN4OS2/c1-2-7-19-12-16-11(20-17-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,17,18)
InChIKeyOBFGTZOSXXXWQP-UHFFFAOYSA-N
MW371.29 g/mol
LogP4.22
Rot. Bonds5

About 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea

1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 155535018) has the molecular formula C12H11BrN4OS2 and a molecular weight of 371.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID155535018
Molecular FormulaC12H11BrN4OS2
Molecular Weight371.29 g/mol
Exact Mass369.96
IUPAC Name1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN4OS2/c1-2-7-19-12-16-11(20-17-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,17,18)
InChIKeyOBFGTZOSXXXWQP-UHFFFAOYSA-N
XLogP4.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 155535018) is 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is C=CCSc1nsc(NC(=O)Nc2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is OBFGTZOSXXXWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS2/c1-2-7-19-12-16-11(20-17-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,17,18).
What are the key properties of 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 371.29 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 155535018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).