4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide

C13H15F3N2S — CID 43533580

IUPAC4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H15F3N2S/c1-7(8-2-3-8)18-9-4-5-10(12(17)19)11(6-9)13(14,15)16/h4-8,18H,2-3H2,1H3,(H2,17,19)
InChIKeyIHHCFLYMWWKTRN-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.55
Rot. Bonds4

About 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide

4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43533580) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43533580
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H15F3N2S/c1-7(8-2-3-8)18-9-4-5-10(12(17)19)11(6-9)13(14,15)16/h4-8,18H,2-3H2,1H3,(H2,17,19)
InChIKeyIHHCFLYMWWKTRN-UHFFFAOYSA-N
XLogP3.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.55
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-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
CID 81276460
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61467852
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 65483001
4-(1-cyclopropylethylamino)pyridine-2-carbothioamide
CID 62925384
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62093476

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide (CID 43533580) is 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide is CC(Nc1ccc(C(N)=S)c(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is IHHCFLYMWWKTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-7(8-2-3-8)18-9-4-5-10(12(17)19)11(6-9)13(14,15)16/h4-8,18H,2-3H2,1H3,(H2,17,19).
What are the key properties of 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide?
4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 288.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43533580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).