4-(3,4,5-trifluoro-N-methylanilino)benzenethiol

C13H10F3NS — CID 177164204

IUPAC4-(3,4,5-trifluoro-N-methylanilino)benzenethiol
SMILESCN(c1ccc(S)cc1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H10F3NS/c1-17(8-2-4-10(18)5-3-8)9-6-11(14)13(16)12(15)7-9/h2-7,18H,1H3
InChIKeyJXDOAVNDLMSRJA-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.16
Rot. Bonds2

About 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol

4-(3,4,5-trifluoro-N-methylanilino)benzenethiol (PubChem CID 177164204) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol.

Molecular Properties

Compound Name4-(3,4,5-trifluoro-N-methylanilino)benzenethiol
PubChem CID177164204
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name4-(3,4,5-trifluoro-N-methylanilino)benzenethiol
SMILESCN(c1ccc(S)cc1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H10F3NS/c1-17(8-2-4-10(18)5-3-8)9-6-11(14)13(16)12(15)7-9/h2-7,18H,1H3
InChIKeyJXDOAVNDLMSRJA-UHFFFAOYSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(4-fluoro-N-methylanilino)benzonitrile
CID 113295659
4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol
CID 177164088
1-N,4-N-dimethyl-4-N-[4-(methylamino)phenyl]benzene-1,4-diamine
CID 21331414
4-fluoro-N-methyl-N-phenylaniline
CID 54288754
4-N-[4-[4-(N,4-dimethylanilino)-N-methylanilino]phenyl]-1-N,4-N-dimethyl-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 90265189
N-[4-(aminomethyl)phenyl]-3-fluoro-4-methoxy-N-methylaniline
CID 117041608
4-(aminomethyl)-N-(4-ethylphenyl)-3-fluoro-N-methylaniline
CID 115366816
4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol
CID 139515354
2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 115368225
2-fluoro-N-(4-fluorophenyl)-N-methyl-5-sulfanylbenzamide
CID 107027600
4-fluorobenzenethiol
CID 158914451
4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol
CID 177164193

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol?
The IUPAC name of 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol (CID 177164204) is 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol.
What is the SMILES notation for 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol?
The canonical SMILES for 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol is CN(c1ccc(S)cc1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol?
The InChIKey is JXDOAVNDLMSRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c1-17(8-2-4-10(18)5-3-8)9-6-11(14)13(16)12(15)7-9/h2-7,18H,1H3.
What are the key properties of 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol?
4-(3,4,5-trifluoro-N-methylanilino)benzenethiol has a molecular weight of 269.29 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trifluoro-N-methylanilino)benzenethiol is sourced from PubChem (CID 177164204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).