2-(dimethylamino)ethyl N-benzylcarbamodithioate

C12H18N2S2 — CID 3008016

IUPAC2-(dimethylamino)ethyl N-benzylcarbamodithioate
SMILESCN(C)CCSC(=S)NCc1ccccc1
InChIInChI=1S/C12H18N2S2/c1-14(2)8-9-16-12(15)13-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,13,15)
InChIKeyAKFDBNOCDDSIFB-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.36
Rot. Bonds5

About 2-(dimethylamino)ethyl N-benzylcarbamodithioate

2-(dimethylamino)ethyl N-benzylcarbamodithioate (PubChem CID 3008016) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-benzylcarbamodithioate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-benzylcarbamodithioate
PubChem CID3008016
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name2-(dimethylamino)ethyl N-benzylcarbamodithioate
SMILESCN(C)CCSC(=S)NCc1ccccc1
InChIInChI=1S/C12H18N2S2/c1-14(2)8-9-16-12(15)13-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,13,15)
InChIKeyAKFDBNOCDDSIFB-UHFFFAOYSA-N
XLogP2.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.36
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-benzylcarbamodithioate?
The IUPAC name of 2-(dimethylamino)ethyl N-benzylcarbamodithioate (CID 3008016) is 2-(dimethylamino)ethyl N-benzylcarbamodithioate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-benzylcarbamodithioate?
The canonical SMILES for 2-(dimethylamino)ethyl N-benzylcarbamodithioate is CN(C)CCSC(=S)NCc1ccccc1.
What is the InChIKey of 2-(dimethylamino)ethyl N-benzylcarbamodithioate?
The InChIKey is AKFDBNOCDDSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-14(2)8-9-16-12(15)13-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,13,15).
What are the key properties of 2-(dimethylamino)ethyl N-benzylcarbamodithioate?
2-(dimethylamino)ethyl N-benzylcarbamodithioate has a molecular weight of 254.42 g/mol, XLogP of 2.36, 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-benzylcarbamodithioate is sourced from PubChem (CID 3008016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).