2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate

C15H24N2S2 — CID 3008022

IUPAC2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate
SMILESCCN(CC)CCSC(=S)NCc1ccc(C)cc1
InChIInChI=1S/C15H24N2S2/c1-4-17(5-2)10-11-19-15(18)16-12-14-8-6-13(3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,16,18)
InChIKeyAYEBKUQGKZEZCM-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.44
Rot. Bonds7

About 2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate

2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate (PubChem CID 3008022) has the molecular formula C15H24N2S2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate.

Molecular Properties

Compound Name2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate
PubChem CID3008022
Molecular FormulaC15H24N2S2
Molecular Weight296.50 g/mol
Exact Mass296.14
IUPAC Name2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate
SMILESCCN(CC)CCSC(=S)NCc1ccc(C)cc1
InChIInChI=1S/C15H24N2S2/c1-4-17(5-2)10-11-19-15(18)16-12-14-8-6-13(3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,16,18)
InChIKeyAYEBKUQGKZEZCM-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.44
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-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate?
The IUPAC name of 2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate (CID 3008022) is 2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate.
What is the SMILES notation for 2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate?
The canonical SMILES for 2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate is CCN(CC)CCSC(=S)NCc1ccc(C)cc1.
What is the InChIKey of 2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate?
The InChIKey is AYEBKUQGKZEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S2/c1-4-17(5-2)10-11-19-15(18)16-12-14-8-6-13(3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,16,18).
What are the key properties of 2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate?
2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate has a molecular weight of 296.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl N-[(4-methylphenyl)methyl]carbamodithioate is sourced from PubChem (CID 3008022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).