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

C12H9BrN4OS2 — CID 155551374

IUPAC1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC#CCSc1nsc(NC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrN4OS2/c1-2-7-19-12-16-11(20-17-12)15-10(18)14-9-5-3-8(13)4-6-9/h1,3-6H,7H2,(H2,14,15,16,17,18)
InChIKeyWJUMCFQYYDMJRU-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.67
Rot. Bonds4

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

1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 155551374) has the molecular formula C12H9BrN4OS2 and a molecular weight of 369.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID155551374
Molecular FormulaC12H9BrN4OS2
Molecular Weight369.27 g/mol
Exact Mass367.94
IUPAC Name1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC#CCSc1nsc(NC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrN4OS2/c1-2-7-19-12-16-11(20-17-12)15-10(18)14-9-5-3-8(13)4-6-9/h1,3-6H,7H2,(H2,14,15,16,17,18)
InChIKeyWJUMCFQYYDMJRU-UHFFFAOYSA-N
XLogP3.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(3-fluoro-phenyl)-urea
CID 3765921
1-(4-Iodophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155521343
1-(4-Iodophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155523616
1-(4-Bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155528394
1-(4-Bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155535018
1-(4-Bromophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
CID 155556852
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(2-fluoro-phenyl)-urea
CID 3765920
1-(2,4-Difluoro-phenyl)-3-(3-ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 3765924
N-[3-(methylthio)-1,2,4-thiadiazol-5-yl]-N'-phenylurea
CID 1235107
1-(2,4-Difluoro-phenyl)-3-(3-propylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 3782660
1-(4-Bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea
CID 155563535
N-(4-Fluorophenyl)-N'-(3-(2-propen-1-ylthio)-1,2,4-thiadiazol-5-yl)urea
CID 3671778

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 155551374) is 1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-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-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is WJUMCFQYYDMJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4OS2/c1-2-7-19-12-16-11(20-17-12)15-10(18)14-9-5-3-8(13)4-6-9/h1,3-6H,7H2,(H2,14,15,16,17,18).
What are the key properties of 1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(4-bromophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 369.27 g/mol, XLogP of 3.67, 4 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-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 155551374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).