4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C14H19F3N2OS — CID 82938869

IUPAC4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCOCCN(c1ccc(C(N)=S)c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H19F3N2OS/c1-9(2)19(6-7-20-3)10-4-5-11(13(18)21)12(8-10)14(15,16)17/h4-5,8-9H,6-7H2,1-3H3,(H2,18,21)
InChIKeyCFZUZIOXLMGIDI-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.20
Rot. Bonds6

About 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 82938869) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID82938869
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCOCCN(c1ccc(C(N)=S)c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H19F3N2OS/c1-9(2)19(6-7-20-3)10-4-5-11(13(18)21)12(8-10)14(15,16)17/h4-5,8-9H,6-7H2,1-3H3,(H2,18,21)
InChIKeyCFZUZIOXLMGIDI-UHFFFAOYSA-N
XLogP3.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43269752
4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43273130
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
2-[2-methoxyethyl(propan-2-yl)amino]pyridine-3-carbothioamide
CID 82951921
2-chloro-4-[2-methoxyethyl(propan-2-yl)amino]benzenecarboximidamide
CID 82950924
4-[2-methoxyethyl(2-methylpropyl)amino]-2-methylbenzenecarbothioamide
CID 81276883
4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107199811
(1R)-1-[4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82951638

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 82938869) is 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide is COCCN(c1ccc(C(N)=S)c(C(F)(F)F)c1)C(C)C.
What is the InChIKey of 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is CFZUZIOXLMGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-9(2)19(6-7-20-3)10-4-5-11(13(18)21)12(8-10)14(15,16)17/h4-5,8-9H,6-7H2,1-3H3,(H2,18,21).
What are the key properties of 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 320.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 82938869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).