4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide

C13H17F3N2S — CID 43320764

IUPAC4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCC(C)(C)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S/c1-4-12(2,3)18-8-5-6-9(11(17)19)10(7-8)13(14,15)16/h5-7,18H,4H2,1-3H3,(H2,17,19)
InChIKeyLDDWETPRWJKJJG-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.94
Rot. Bonds4

About 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide

4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43320764) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43320764
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCC(C)(C)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S/c1-4-12(2,3)18-8-5-6-9(11(17)19)10(7-8)13(14,15)16/h5-7,18H,4H2,1-3H3,(H2,17,19)
InChIKeyLDDWETPRWJKJJG-UHFFFAOYSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
CID 65484160
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
4-[2-(1,3-thiazol-4-yl)ethylamino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63826253
4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43533580
4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 65483001
4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320820
4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107585632

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide (CID 43320764) is 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide is CCC(C)(C)Nc1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is LDDWETPRWJKJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-4-12(2,3)18-8-5-6-9(11(17)19)10(7-8)13(14,15)16/h5-7,18H,4H2,1-3H3,(H2,17,19).
What are the key properties of 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide?
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 290.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43320764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).