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

C16H13FN4S2 — CID 155927527

IUPAC1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
SMILESFc1ccc(Cc2nnc(NC(=S)Nc3ccccc3)s2)cc1
InChIInChI=1S/C16H13FN4S2/c17-12-8-6-11(7-9-12)10-14-20-21-16(23-14)19-15(22)18-13-4-2-1-3-5-13/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyGNEQSMZRAWWRBG-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.08
Rot. Bonds4

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

1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea (PubChem CID 155927527) has the molecular formula C16H13FN4S2 and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
PubChem CID155927527
Molecular FormulaC16H13FN4S2
Molecular Weight344.44 g/mol
Exact Mass344.06
IUPAC Name1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
SMILESFc1ccc(Cc2nnc(NC(=S)Nc3ccccc3)s2)cc1
InChIInChI=1S/C16H13FN4S2/c17-12-8-6-11(7-9-12)10-14-20-21-16(23-14)19-15(22)18-13-4-2-1-3-5-13/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyGNEQSMZRAWWRBG-UHFFFAOYSA-N
XLogP4.08
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.08
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-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea (CID 155927527) is 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea is Fc1ccc(Cc2nnc(NC(=S)Nc3ccccc3)s2)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea?
The InChIKey is GNEQSMZRAWWRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4S2/c17-12-8-6-11(7-9-12)10-14-20-21-16(23-14)19-15(22)18-13-4-2-1-3-5-13/h1-9H,10H2,(H2,18,19,21,22).
What are the key properties of 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea?
1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea has a molecular weight of 344.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 155927527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).