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

C12H11BrN4S3 — CID 155535842

IUPAC1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea
SMILESC=CCSc1nsc(NC(=S)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN4S3/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)
InChIKeyWBWZXCYJDLTFLP-UHFFFAOYSA-N
MW387.35 g/mol
LogP4.39
Rot. Bonds5

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

1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea (PubChem CID 155535842) has the molecular formula C12H11BrN4S3 and a molecular weight of 387.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea
PubChem CID155535842
Molecular FormulaC12H11BrN4S3
Molecular Weight387.35 g/mol
Exact Mass385.93
IUPAC Name1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea
SMILESC=CCSc1nsc(NC(=S)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H11BrN4S3/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)
InChIKeyWBWZXCYJDLTFLP-UHFFFAOYSA-N
XLogP4.39
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea (CID 155535842) is 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea is C=CCSc1nsc(NC(=S)Nc2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea?
The InChIKey is WBWZXCYJDLTFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4S3/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)thiourea?
1-(4-bromophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea has a molecular weight of 387.35 g/mol, XLogP of 4.39, 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)thiourea is sourced from PubChem (CID 155535842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).