[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea

C9H7F5N2OS — CID 169359443

IUPAC[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H7F5N2OS/c10-7(11)17-6-2-1-4(16-8(15)18)3-5(6)9(12,13)14/h1-3,7H,(H3,15,16,18)
InChIKeyJUFLFPGFSCIUCQ-UHFFFAOYSA-N
MW286.23 g/mol
LogP2.96
Rot. Bonds3

About [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea

[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 169359443) has the molecular formula C9H7F5N2OS and a molecular weight of 286.23 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea
PubChem CID169359443
Molecular FormulaC9H7F5N2OS
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H7F5N2OS/c10-7(11)17-6-2-1-4(16-8(15)18)3-5(6)9(12,13)14/h1-3,7H,(H3,15,16,18)
InChIKeyJUFLFPGFSCIUCQ-UHFFFAOYSA-N
XLogP2.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 52.96
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

3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168594474
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
[3-chloro-4-(trifluoromethyl)phenyl]thiourea
CID 152709194
4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122092297
[3-(difluoromethoxy)phenyl]thiourea
CID 51000160
N-[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 166321543
1-(difluoromethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 118829512
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 46540432
4-(difluoromethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320783
4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467817
tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate
CID 22981082
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea (CID 169359443) is [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1ccc(OC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JUFLFPGFSCIUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5N2OS/c10-7(11)17-6-2-1-4(16-8(15)18)3-5(6)9(12,13)14/h1-3,7H,(H3,15,16,18).
What are the key properties of [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea?
[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 286.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 169359443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).