3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide

C10H19F3N2S — CID 115513943

IUPAC3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide
SMILESCC(C)N(CCCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C10H19F3N2S/c1-8(2)15(7-4-9(14)16)6-3-5-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,16)
InChIKeyGQKRAYIKMUTIKM-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds7

About 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide

3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide (PubChem CID 115513943) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide
PubChem CID115513943
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide
SMILESCC(C)N(CCCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C10H19F3N2S/c1-8(2)15(7-4-9(14)16)6-3-5-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,16)
InChIKeyGQKRAYIKMUTIKM-UHFFFAOYSA-N
XLogP2.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
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

N'-propan-2-yl-N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513345
N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine
CID 115518451
5-[2-methoxyethyl(propan-2-yl)amino]pentanethioamide
CID 82951100
3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide
CID 62699551
3-[2-methylpentyl(propan-2-yl)amino]propanethioamide
CID 62265710
3-[butan-2-yl(ethyl)amino]propanethioamide
CID 43274551
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide
CID 54997818
4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide
CID 65248852
2,2-dimethyl-5-[2-methylpropyl(propan-2-yl)amino]pentanethioamide
CID 65260199
N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide
CID 76912547
2,2-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanimidamide
CID 65258329
N-(2-bromoethyl)-3,3,3-trifluoro-N-propan-2-ylpropan-1-amine
CID 80667760

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide?
The IUPAC name of 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide (CID 115513943) is 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide.
What is the SMILES notation for 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide?
The canonical SMILES for 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide is CC(C)N(CCCC(F)(F)F)CCC(N)=S.
What is the InChIKey of 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide?
The InChIKey is GQKRAYIKMUTIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-8(2)15(7-4-9(14)16)6-3-5-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,16).
What are the key properties of 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide?
3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide has a molecular weight of 256.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide is sourced from PubChem (CID 115513943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).