1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea

C15H13F3N2OS — CID 2449597

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C15H13F3N2OS/c16-11-3-1-10(2-4-11)9-19-15(22)20-12-5-7-13(8-6-12)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22)
InChIKeyPJQJDLUIIPVZRU-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 2449597) has the molecular formula C15H13F3N2OS and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID2449597
Molecular FormulaC15H13F3N2OS
Molecular Weight326.34 g/mol
Exact Mass326.07
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C15H13F3N2OS/c16-11-3-1-10(2-4-11)9-19-15(22)20-12-5-7-13(8-6-12)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22)
InChIKeyPJQJDLUIIPVZRU-UHFFFAOYSA-N
XLogP3.91
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859
1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 3469845
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea
CID 14774199
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(4-fluorophenyl)urea
CID 46486374
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3838049
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea (CID 2449597) is 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is PJQJDLUIIPVZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c16-11-3-1-10(2-4-11)9-19-15(22)20-12-5-7-13(8-6-12)21-14(17)18/h1-8,14H,9H2,(H2,19,20,22).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 326.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 2449597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).