2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate

C13H17F3N2S2 — CID 3008032

IUPAC2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate
SMILESCN(C)CCSC(=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S2/c1-18(2)6-7-20-12(19)17-9-10-4-3-5-11(8-10)13(14,15)16/h3-5,8H,6-7,9H2,1-2H3,(H,17,19)
InChIKeyXRRPTYZWFYROIL-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.37
Rot. Bonds5

About 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate

2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate (PubChem CID 3008032) has the molecular formula C13H17F3N2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate
PubChem CID3008032
Molecular FormulaC13H17F3N2S2
Molecular Weight322.42 g/mol
Exact Mass322.08
IUPAC Name2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate
SMILESCN(C)CCSC(=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S2/c1-18(2)6-7-20-12(19)17-9-10-4-3-5-11(8-10)13(14,15)16/h3-5,8H,6-7,9H2,1-2H3,(H,17,19)
InChIKeyXRRPTYZWFYROIL-UHFFFAOYSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The IUPAC name of 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate (CID 3008032) is 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate is CN(C)CCSC(=S)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The InChIKey is XRRPTYZWFYROIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S2/c1-18(2)6-7-20-12(19)17-9-10-4-3-5-11(8-10)13(14,15)16/h3-5,8H,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate?
2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate has a molecular weight of 322.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamodithioate is sourced from PubChem (CID 3008032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).