1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea

C13H12F3N3OS2 — CID 11617190

IUPAC1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1ccc(NC(=S)Nc2nc(C(F)(F)F)cs2)c(C)c1
InChIInChI=1S/C13H12F3N3OS2/c1-7-5-8(20-2)3-4-9(7)17-11(21)19-12-18-10(6-22-12)13(14,15)16/h3-6H,1-2H3,(H2,17,18,19,21)
InChIKeyNTOBSODESVXDEF-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.29
Rot. Bonds3

About 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea

1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea (PubChem CID 11617190) has the molecular formula C13H12F3N3OS2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
PubChem CID11617190
Molecular FormulaC13H12F3N3OS2
Molecular Weight347.39 g/mol
Exact Mass347.04
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1ccc(NC(=S)Nc2nc(C(F)(F)F)cs2)c(C)c1
InChIInChI=1S/C13H12F3N3OS2/c1-7-5-8(20-2)3-4-9(7)17-11(21)19-12-18-10(6-22-12)13(14,15)16/h3-6H,1-2H3,(H2,17,18,19,21)
InChIKeyNTOBSODESVXDEF-UHFFFAOYSA-N
XLogP4.29
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
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-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea (CID 11617190) is 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea is COc1ccc(NC(=S)Nc2nc(C(F)(F)F)cs2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is NTOBSODESVXDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS2/c1-7-5-8(20-2)3-4-9(7)17-11(21)19-12-18-10(6-22-12)13(14,15)16/h3-6H,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 347.39 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-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 11617190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).