[3-methyl-5-(trifluoromethoxy)phenyl]thiourea

C9H9F3N2OS — CID 169357163

IUPAC[3-methyl-5-(trifluoromethoxy)phenyl]thiourea
SMILESCc1cc(NC(N)=S)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H9F3N2OS/c1-5-2-6(14-8(13)16)4-7(3-5)15-9(10,11)12/h2-4H,1H3,(H3,13,14,16)
InChIKeyOFZGDAZVWCTKKV-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.55
Rot. Bonds2

About [3-methyl-5-(trifluoromethoxy)phenyl]thiourea

[3-methyl-5-(trifluoromethoxy)phenyl]thiourea (PubChem CID 169357163) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethoxy)phenyl]thiourea
PubChem CID169357163
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name[3-methyl-5-(trifluoromethoxy)phenyl]thiourea
SMILESCc1cc(NC(N)=S)cc(OC(F)(F)F)c1
InChIInChI=1S/C9H9F3N2OS/c1-5-2-6(14-8(13)16)4-7(3-5)15-9(10,11)12/h2-4H,1H3,(H3,13,14,16)
InChIKeyOFZGDAZVWCTKKV-UHFFFAOYSA-N
XLogP2.55
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.55
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

[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169359005
(4-bromo-3,5-dimethylphenyl)thiourea
CID 50880536
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
[3-bromo-5-(difluoromethoxy)phenyl]thiourea
CID 169357367
[5-fluoro-2-(trifluoromethoxy)phenyl]thiourea
CID 169356232
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
2-[[3-methyl-5-(trifluoromethoxy)phenyl]methoxy]ethanamine
CID 90212514
1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of [3-methyl-5-(trifluoromethoxy)phenyl]thiourea (CID 169357163) is [3-methyl-5-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for [3-methyl-5-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for [3-methyl-5-(trifluoromethoxy)phenyl]thiourea is Cc1cc(NC(N)=S)cc(OC(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is OFZGDAZVWCTKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-5-2-6(14-8(13)16)4-7(3-5)15-9(10,11)12/h2-4H,1H3,(H3,13,14,16).
What are the key properties of [3-methyl-5-(trifluoromethoxy)phenyl]thiourea?
[3-methyl-5-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 250.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 169357163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).