[2-chloro-6-(trifluoromethoxy)phenyl]thiourea

C8H6ClF3N2OS — CID 169357426

IUPAC[2-chloro-6-(trifluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1c(Cl)cccc1OC(F)(F)F
InChIInChI=1S/C8H6ClF3N2OS/c9-4-2-1-3-5(15-8(10,11)12)6(4)14-7(13)16/h1-3H,(H3,13,14,16)
InChIKeyJUDTZDKEVHRASH-UHFFFAOYSA-N
MW270.66 g/mol
LogP2.89
Rot. Bonds2

About [2-chloro-6-(trifluoromethoxy)phenyl]thiourea

[2-chloro-6-(trifluoromethoxy)phenyl]thiourea (PubChem CID 169357426) has the molecular formula C8H6ClF3N2OS and a molecular weight of 270.66 g/mol. Its IUPAC name is [2-chloro-6-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name[2-chloro-6-(trifluoromethoxy)phenyl]thiourea
PubChem CID169357426
Molecular FormulaC8H6ClF3N2OS
Molecular Weight270.66 g/mol
Exact Mass269.98
IUPAC Name[2-chloro-6-(trifluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1c(Cl)cccc1OC(F)(F)F
InChIInChI=1S/C8H6ClF3N2OS/c9-4-2-1-3-5(15-8(10,11)12)6(4)14-7(13)16/h1-3H,(H3,13,14,16)
InChIKeyJUDTZDKEVHRASH-UHFFFAOYSA-N
XLogP2.89
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.66
LogP ≤ 52.89
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

(2,6-dichlorophenyl)thiourea
CID 722776
2-[[2-chloro-6-(trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339103
[5-fluoro-2-(trifluoromethoxy)phenyl]thiourea
CID 169356232
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2,6-dichloro-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline
CID 65467198
1-chloro-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999624
1,2-dichloro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 118996198
[[2-fluoro-6-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535862
2-chloro-6-(2,6-dimethoxyphenoxy)benzenecarbothioamide
CID 62495368
[4-(2-chlorophenoxy)phenyl]thiourea
CID 13275077
2-(2,6-dichloroanilino)-2-sulfanylideneacetamide
CID 98040700
1-chloro-2-(difluoromethoxy)-3-(trifluoromethoxy)benzene
CID 134625765

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of [2-chloro-6-(trifluoromethoxy)phenyl]thiourea (CID 169357426) is [2-chloro-6-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for [2-chloro-6-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for [2-chloro-6-(trifluoromethoxy)phenyl]thiourea is NC(=S)Nc1c(Cl)cccc1OC(F)(F)F.
What is the InChIKey of [2-chloro-6-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is JUDTZDKEVHRASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2OS/c9-4-2-1-3-5(15-8(10,11)12)6(4)14-7(13)16/h1-3H,(H3,13,14,16).
What are the key properties of [2-chloro-6-(trifluoromethoxy)phenyl]thiourea?
[2-chloro-6-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 270.66 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 169357426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).