4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C14H19F3N2S — CID 43269752

IUPAC4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCCN(c1ccc(C(N)=S)c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H19F3N2S/c1-4-7-19(9(2)3)10-5-6-11(13(18)20)12(8-10)14(15,16)17/h5-6,8-9H,4,7H2,1-3H3,(H2,18,20)
InChIKeyDGXUMQRTGHCXFS-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.96
Rot. Bonds5

About 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43269752) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43269752
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCCN(c1ccc(C(N)=S)c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H19F3N2S/c1-4-7-19(9(2)3)10-5-6-11(13(18)20)12(8-10)14(15,16)17/h5-6,8-9H,4,7H2,1-3H3,(H2,18,20)
InChIKeyDGXUMQRTGHCXFS-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.96
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

4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 82938869
4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43273130
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
4-N-propan-2-yl-4-N-propyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 43269261
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61443340
4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 43269754
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 79379754
4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)benzene-1,4-diamine
CID 63402640
4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107199811
5-[propan-2-yl(propyl)amino]pyridine-2-carbothioamide
CID 115488219

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 43269752) is 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is CCCN(c1ccc(C(N)=S)c(C(F)(F)F)c1)C(C)C.
What is the InChIKey of 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is DGXUMQRTGHCXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c1-4-7-19(9(2)3)10-5-6-11(13(18)20)12(8-10)14(15,16)17/h5-6,8-9H,4,7H2,1-3H3,(H2,18,20).
What are the key properties of 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 304.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43269752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).