1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C15H13F3N2OS — CID 976911

IUPAC1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H13F3N2OS/c1-21-13-7-3-6-12(9-13)20-14(22)19-11-5-2-4-10(8-11)15(16,17)18/h2-9H,1H3,(H2,19,20,22)
InChIKeyMLZKPKJGEMQKSK-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.52
Rot. Bonds3

About 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 976911) has the molecular formula C15H13F3N2OS and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID976911
Molecular FormulaC15H13F3N2OS
Molecular Weight326.34 g/mol
Exact Mass326.07
IUPAC Name1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H13F3N2OS/c1-21-13-7-3-6-12(9-13)20-14(22)19-11-5-2-4-10(8-11)15(16,17)18/h2-9H,1H3,(H2,19,20,22)
InChIKeyMLZKPKJGEMQKSK-UHFFFAOYSA-N
XLogP4.52
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.52
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

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3596467
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2210844
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 54156007
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838862
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100751248

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 976911) is 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is COc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MLZKPKJGEMQKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c1-21-13-7-3-6-12(9-13)20-14(22)19-11-5-2-4-10(8-11)15(16,17)18/h2-9H,1H3,(H2,19,20,22).
What are the key properties of 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 326.34 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 976911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).