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

C12H12FN3S2 — CID 3001164

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESFc1ccc(CCNC(=S)Nc2nccs2)cc1
InChIInChI=1S/C12H12FN3S2/c13-10-3-1-9(2-4-10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKeyWGSDLRNUZBUXDV-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.81
Rot. Bonds4

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

1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001164) has the molecular formula C12H12FN3S2 and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001164
Molecular FormulaC12H12FN3S2
Molecular Weight281.38 g/mol
Exact Mass281.05
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESFc1ccc(CCNC(=S)Nc2nccs2)cc1
InChIInChI=1S/C12H12FN3S2/c13-10-3-1-9(2-4-10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKeyWGSDLRNUZBUXDV-UHFFFAOYSA-N
XLogP2.81
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.81
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-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001164) is 1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is Fc1ccc(CCNC(=S)Nc2nccs2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is WGSDLRNUZBUXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S2/c13-10-3-1-9(2-4-10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 281.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).