2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

C14H19F3N2OS — CID 81036011

IUPAC2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)OCCN(C)c1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C14H19F3N2OS/c1-9(2)20-7-6-19(3)12-5-4-10(14(15,16)17)8-11(12)13(18)21/h4-5,8-9H,6-7H2,1-3H3,(H2,18,21)
InChIKeyIYXRZGXWZKGITL-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.20
Rot. Bonds6

About 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 81036011) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID81036011
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C)OCCN(C)c1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C14H19F3N2OS/c1-9(2)20-7-6-19(3)12-5-4-10(14(15,16)17)8-11(12)13(18)21/h4-5,8-9H,6-7H2,1-3H3,(H2,18,21)
InChIKeyIYXRZGXWZKGITL-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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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 81036011) is 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is CC(C)OCCN(C)c1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is IYXRZGXWZKGITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-9(2)20-7-6-19(3)12-5-4-10(14(15,16)17)8-11(12)13(18)21/h4-5,8-9H,6-7H2,1-3H3,(H2,18,21).
What are the key properties of 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[methyl(2-propan-2-yloxyethyl)amino]-5-(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 2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 81036011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).