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

C12H11FN4OS2 — CID 3671778

IUPAC1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN4OS2/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)
InChIKeyKESQPYQLWULQEX-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.60
Rot. Bonds5

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

1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 3671778) has the molecular formula C12H11FN4OS2 and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID3671778
Molecular FormulaC12H11FN4OS2
Molecular Weight310.38 g/mol
Exact Mass310.04
IUPAC Name1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESC=CCSc1nsc(NC(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN4OS2/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)
InChIKeyKESQPYQLWULQEX-UHFFFAOYSA-N
XLogP3.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 3671790
1-(4-fluorophenyl)-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 3765876
1-(4-fluorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385218
1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea
CID 46249565
1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155528394
1-[(3S)-hex-5-en-3-yl]-3-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 125140786
2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16949036
1-(3-tert-butylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-methoxyphenyl)urea
CID 24746846
3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122086964
N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16823373
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
CID 121082501
1-(4-fluorophenyl)-3-(thiadiazol-5-yl)urea
CID 11379409

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 3671778) is 1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is C=CCSc1nsc(NC(=O)Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is KESQPYQLWULQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS2/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-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 310.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 3671778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).