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

C12H11BrN4OS2 — CID 155528394

IUPAC1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCSc1nnc(NC(=O)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C12H11BrN4OS2/c1-2-7-19-12-17-16-11(20-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,18)
InChIKeyAWIVUGRLPACBSJ-UHFFFAOYSA-N
MW371.29 g/mol
LogP4.22
Rot. Bonds5

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

1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 155528394) has the molecular formula C12H11BrN4OS2 and a molecular weight of 371.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID155528394
Molecular FormulaC12H11BrN4OS2
Molecular Weight371.29 g/mol
Exact Mass369.96
IUPAC Name1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCSc1nnc(NC(=O)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C12H11BrN4OS2/c1-2-7-19-12-17-16-11(20-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,18)
InChIKeyAWIVUGRLPACBSJ-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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385218
2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
CID 7385215
5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 18075092
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
1-(4-methylphenyl)-3-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385186
(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8003941
N-(4-ethylphenyl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-amine
CID 7999607
2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 24555010

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 155528394) is 1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is C=CCSc1nnc(NC(=O)Nc2ccc(Br)cc2)s1.
What is the InChIKey of 1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is AWIVUGRLPACBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS2/c1-2-7-19-12-17-16-11(20-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,18).
What are the key properties of 1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-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-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 155528394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).