2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate

C12H17FN2S2 — CID 3008031

IUPAC2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate
SMILESCN(C)CCSC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C12H17FN2S2/c1-15(2)7-8-17-12(16)14-9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16)
InChIKeyKRZQKQXTFLZNAI-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.49
Rot. Bonds5

About 2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate

2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate (PubChem CID 3008031) has the molecular formula C12H17FN2S2 and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate
PubChem CID3008031
Molecular FormulaC12H17FN2S2
Molecular Weight272.41 g/mol
Exact Mass272.08
IUPAC Name2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate
SMILESCN(C)CCSC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C12H17FN2S2/c1-15(2)7-8-17-12(16)14-9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16)
InChIKeyKRZQKQXTFLZNAI-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.49
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-[(4-fluorophenyl)methyl]carbamodithioate?
The IUPAC name of 2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate (CID 3008031) is 2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate is CN(C)CCSC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate?
The InChIKey is KRZQKQXTFLZNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S2/c1-15(2)7-8-17-12(16)14-9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16).
What are the key properties of 2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate?
2-(dimethylamino)ethyl N-[(4-fluorophenyl)methyl]carbamodithioate has a molecular weight of 272.41 g/mol, XLogP of 2.49, 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-[(4-fluorophenyl)methyl]carbamodithioate is sourced from PubChem (CID 3008031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).