N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide

C26H36F3N3O2S — CID 143621905

IUPACN'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide
SMILESCCCC(C)C(N)CN(C)NC(=S)c1ccc(OCCOCCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H36F3N3O2S/c1-4-8-19(2)23(30)18-32(3)31-25(35)21-11-12-24(22(17-21)26(27,28)29)34-16-15-33-14-13-20-9-6-5-7-10-20/h5-7,9-12,17,19,23H,4,8,13-16,18,30H2,1-3H3,(H,31,35)
InChIKeyPJNAVEXMHCIKGV-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.22
Rot. Bonds14

About N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide

N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide (PubChem CID 143621905) has the molecular formula C26H36F3N3O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide.

Molecular Properties

Compound NameN'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide
PubChem CID143621905
Molecular FormulaC26H36F3N3O2S
Molecular Weight511.65 g/mol
Exact Mass511.25
IUPAC NameN'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide
SMILESCCCC(C)C(N)CN(C)NC(=S)c1ccc(OCCOCCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H36F3N3O2S/c1-4-8-19(2)23(30)18-32(3)31-25(35)21-11-12-24(22(17-21)26(27,28)29)34-16-15-33-14-13-20-9-6-5-7-10-20/h5-7,9-12,17,19,23H,4,8,13-16,18,30H2,1-3H3,(H,31,35)
InChIKeyPJNAVEXMHCIKGV-UHFFFAOYSA-N
XLogP5.22
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hexan-2-amine
CID 143622009
4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467936
(2S)-2-amino-2-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
CID 24860614
4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468119
2-amino-2-[6-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]ethanol
CID 143622012
4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 115468146
(3S)-3-amino-3-[5-[4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
CID 59149517
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
CID 63320573
(3R)-1-phenylhexan-3-amine
CID 66612996
4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467987
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382

Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide?
The IUPAC name of N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide (CID 143621905) is N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide.
What is the SMILES notation for N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide?
The canonical SMILES for N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide is CCCC(C)C(N)CN(C)NC(=S)c1ccc(OCCOCCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide?
The InChIKey is PJNAVEXMHCIKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O2S/c1-4-8-19(2)23(30)18-32(3)31-25(35)21-11-12-24(22(17-21)26(27,28)29)34-16-15-33-14-13-20-9-6-5-7-10-20/h5-7,9-12,17,19,23H,4,8,13-16,18,30H2,1-3H3,(H,31,35).
What are the key properties of N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide?
N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide has a molecular weight of 511.65 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-3-methylhexyl)-N'-methyl-4-[2-(2-phenylethoxy)ethoxy]-3-(trifluoromethyl)benzenecarbothiohydrazide is sourced from PubChem (CID 143621905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).