3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

C13H17F3N2S — CID 55008708

IUPAC3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H17F3N2S/c1-8(2)18(7-13(14,15)16)11-5-4-10(12(17)19)6-9(11)3/h4-6,8H,7H2,1-3H3,(H2,17,19)
InChIKeyVXTZSSYXKTZNBF-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.41
Rot. Bonds4

About 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (PubChem CID 55008708) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
PubChem CID55008708
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H17F3N2S/c1-8(2)18(7-13(14,15)16)11-5-4-10(12(17)19)6-9(11)3/h4-6,8H,7H2,1-3H3,(H2,17,19)
InChIKeyVXTZSSYXKTZNBF-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 54934148
4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082263
4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55179837
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 55008650
4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 62590706
3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 82799642
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107479970
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (CID 55008708) is 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1N(CC(F)(F)F)C(C)C.
What is the InChIKey of 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The InChIKey is VXTZSSYXKTZNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-8(2)18(7-13(14,15)16)11-5-4-10(12(17)19)6-9(11)3/h4-6,8H,7H2,1-3H3,(H2,17,19).
What are the key properties of 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide has a molecular weight of 290.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 55008708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).