1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea

C16H12FN3S2 — CID 930568

IUPAC1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESFc1ccc(-c2csc(NC(=S)Nc3ccccc3)n2)cc1
InChIInChI=1S/C16H12FN3S2/c17-12-8-6-11(7-9-12)14-10-22-16(19-14)20-15(21)18-13-4-2-1-3-5-13/h1-10H,(H2,18,19,20,21)
InChIKeyPLIZLGBKUVWUEA-UHFFFAOYSA-N
MW329.43 g/mol
LogP4.76
Rot. Bonds3

About 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea

1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea (PubChem CID 930568) has the molecular formula C16H12FN3S2 and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea
PubChem CID930568
Molecular FormulaC16H12FN3S2
Molecular Weight329.43 g/mol
Exact Mass329.05
IUPAC Name1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESFc1ccc(-c2csc(NC(=S)Nc3ccccc3)n2)cc1
InChIInChI=1S/C16H12FN3S2/c17-12-8-6-11(7-9-12)14-10-22-16(19-14)20-15(21)18-13-4-2-1-3-5-13/h1-10H,(H2,18,19,20,21)
InChIKeyPLIZLGBKUVWUEA-UHFFFAOYSA-N
XLogP4.76
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea (CID 930568) is 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea is Fc1ccc(-c2csc(NC(=S)Nc3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea?
The InChIKey is PLIZLGBKUVWUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3S2/c17-12-8-6-11(7-9-12)14-10-22-16(19-14)20-15(21)18-13-4-2-1-3-5-13/h1-10H,(H2,18,19,20,21).
What are the key properties of 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea?
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea has a molecular weight of 329.43 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 930568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).