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

C12H13FN4OS2 — CID 660229

IUPAC1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C12H13FN4OS2/c1-2-7-19-12-17-16-11(20-12)15-10(18)14-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H2,14,15,16,18)
InChIKeySMMTWFIETYPVPP-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.82
Rot. Bonds5

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

1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 660229) has the molecular formula C12H13FN4OS2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID660229
Molecular FormulaC12H13FN4OS2
Molecular Weight312.40 g/mol
Exact Mass312.05
IUPAC Name1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C12H13FN4OS2/c1-2-7-19-12-17-16-11(20-12)15-10(18)14-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H2,14,15,16,18)
InChIKeySMMTWFIETYPVPP-UHFFFAOYSA-N
XLogP3.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 698762
Urea, N-phenyl-N'-1,3,4-thiadiazol-2-yl-
CID 100304
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(3-fluoro-phenyl)-urea
CID 3765921
1-(4-Chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587485
1-(4-Bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155528394
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
CID 155539332
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155545564
2-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 1547874
1-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(2-fluoro-phenyl)-urea
CID 3765920
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
CID 4881920
N-phenyl-5-(propan-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 2114383

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 660229) is 1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCCSc1nnc(NC(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is SMMTWFIETYPVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS2/c1-2-7-19-12-17-16-11(20-12)15-10(18)14-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(4-fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 312.40 g/mol, XLogP of 3.82, 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-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 660229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).