2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline

C19H19F3N4S — CID 142535036

IUPAC2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCCn1cnc(-c2cc(SNC)ccc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N4S/c1-3-26-11-18(24-12-26)16-10-15(27-23-2)7-8-17(16)25-14-6-4-5-13(9-14)19(20,21)22/h4-12,23,25H,3H2,1-2H3
InChIKeyAKZFUNBRQQZKCV-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.56
Rot. Bonds6

About 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline

2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 142535036) has the molecular formula C19H19F3N4S and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID142535036
Molecular FormulaC19H19F3N4S
Molecular Weight392.45 g/mol
Exact Mass392.13
IUPAC Name2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCCn1cnc(-c2cc(SNC)ccc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N4S/c1-3-26-11-18(24-12-26)16-10-15(27-23-2)7-8-17(16)25-14-6-4-5-13(9-14)19(20,21)22/h4-12,23,25H,3H2,1-2H3
InChIKeyAKZFUNBRQQZKCV-UHFFFAOYSA-N
XLogP5.56
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-2-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 155344275
4-(methylaminosulfanyl)-2-(1-methylimidazol-4-yl)-N-propylaniline
CID 155732619
2-ethyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 142875759
2-[3-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2,4-triazol-1-yl]ethanol
CID 142468012
N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide
CID 162379013
2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]ethanol
CID 135372869
2-ethenyl-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine
CID 155344346
5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 139218324
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 159363476
2-[5-methyl-4-[2-[3-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]ethanol
CID 135371932
1-N-methyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 117027255
1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazol-4-amine
CID 159276710

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline (CID 142535036) is 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline is CCn1cnc(-c2cc(SNC)ccc2Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is AKZFUNBRQQZKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4S/c1-3-26-11-18(24-12-26)16-10-15(27-23-2)7-8-17(16)25-14-6-4-5-13(9-14)19(20,21)22/h4-12,23,25H,3H2,1-2H3.
What are the key properties of 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline?
2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 392.45 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 142535036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).