1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea

C15H10F2N4S2 — CID 132524450

IUPAC1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea
SMILESFc1ccc(NC(=S)Nc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C15H10F2N4S2/c16-10-3-1-9(2-4-10)13-20-21-15(23-13)19-14(22)18-12-7-5-11(17)6-8-12/h1-8H,(H2,18,19,21,22)
InChIKeyUMJWOLQGBOALAQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.29
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea

1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea (PubChem CID 132524450) has the molecular formula C15H10F2N4S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea
PubChem CID132524450
Molecular FormulaC15H10F2N4S2
Molecular Weight348.40 g/mol
Exact Mass348.03
IUPAC Name1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea
SMILESFc1ccc(NC(=S)Nc2nnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C15H10F2N4S2/c16-10-3-1-9(2-4-10)13-20-21-15(23-13)19-14(22)18-12-7-5-11(17)6-8-12/h1-8H,(H2,18,19,21,22)
InChIKeyUMJWOLQGBOALAQ-UHFFFAOYSA-N
XLogP4.29
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea (CID 132524450) is 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea is Fc1ccc(NC(=S)Nc2nnc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea?
The InChIKey is UMJWOLQGBOALAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4S2/c16-10-3-1-9(2-4-10)13-20-21-15(23-13)19-14(22)18-12-7-5-11(17)6-8-12/h1-8H,(H2,18,19,21,22).
What are the key properties of 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea?
1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea has a molecular weight of 348.40 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]thiourea is sourced from PubChem (CID 132524450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).