4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide

C11H13F3N2OS — CID 43320770

IUPAC4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCOCCNc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2OS/c1-17-5-4-16-7-2-3-8(10(15)18)9(6-7)11(12,13)14/h2-3,6,16H,4-5H2,1H3,(H2,15,18)
InChIKeyHWMMJJJXOPBPRA-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.40
Rot. Bonds5

About 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide

4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43320770) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43320770
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCOCCNc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2OS/c1-17-5-4-16-7-2-3-8(10(15)18)9(6-7)11(12,13)14/h2-3,6,16H,4-5H2,1H3,(H2,15,18)
InChIKeyHWMMJJJXOPBPRA-UHFFFAOYSA-N
XLogP2.40
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63826253
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133
4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 82938869
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43533580
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
CID 65484160

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide (CID 43320770) is 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide is COCCNc1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is HWMMJJJXOPBPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-17-5-4-16-7-2-3-8(10(15)18)9(6-7)11(12,13)14/h2-3,6,16H,4-5H2,1H3,(H2,15,18).
What are the key properties of 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide?
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 278.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43320770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).