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

C14H14N4O2S2 — CID 24746878

IUPAC1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C14H14N4O2S2/c1-3-7-21-14-17-13(22-18-14)16-12(20)15-11-6-4-5-10(8-11)9(2)19/h3-6,8H,1,7H2,2H3,(H2,15,16,17,18,20)
InChIKeyPSSJOGLFMBGWOB-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.66
Rot. Bonds6

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

1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 24746878) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID24746878
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Name1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C14H14N4O2S2/c1-3-7-21-14-17-13(22-18-14)16-12(20)15-11-6-4-5-10(8-11)9(2)19/h3-6,8H,1,7H2,2H3,(H2,15,16,17,18,20)
InChIKeyPSSJOGLFMBGWOB-UHFFFAOYSA-N
XLogP3.66
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 24746878) is 1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is C=CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is PSSJOGLFMBGWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-3-7-21-14-17-13(22-18-14)16-12(20)15-11-6-4-5-10(8-11)9(2)19/h3-6,8H,1,7H2,2H3,(H2,15,16,17,18,20).
What are the key properties of 1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 334.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 24746878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).