2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide

C9H17F3N2S — CID 103368520

IUPAC2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESCCN(CC(C(N)=S)C(F)(F)F)C(C)C
InChIInChI=1S/C9H17F3N2S/c1-4-14(6(2)3)5-7(8(13)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H2,13,15)
InChIKeyBHRWMEMTBKSTCL-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.18
Rot. Bonds5

About 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide

2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368520) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368520
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESCCN(CC(C(N)=S)C(F)(F)F)C(C)C
InChIInChI=1S/C9H17F3N2S/c1-4-14(6(2)3)5-7(8(13)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H2,13,15)
InChIKeyBHRWMEMTBKSTCL-UHFFFAOYSA-N
XLogP2.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide (CID 103368520) is 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide is CCN(CC(C(N)=S)C(F)(F)F)C(C)C.
What is the InChIKey of 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is BHRWMEMTBKSTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-4-14(6(2)3)5-7(8(13)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H2,13,15).
What are the key properties of 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide?
2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 242.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(propan-2-yl)amino]methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).