2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate

C14H22N2S2 — CID 3008020

IUPAC2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate
SMILESCCC(NC(=S)SCCN(C)C)c1ccccc1
InChIInChI=1S/C14H22N2S2/c1-4-13(12-8-6-5-7-9-12)15-14(17)18-11-10-16(2)3/h5-9,13H,4,10-11H2,1-3H3,(H,15,17)
InChIKeyRNZUGNMQMURTTN-UHFFFAOYSA-N
MW282.48 g/mol
LogP3.31
Rot. Bonds6

About 2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate

2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate (PubChem CID 3008020) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate
PubChem CID3008020
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate
SMILESCCC(NC(=S)SCCN(C)C)c1ccccc1
InChIInChI=1S/C14H22N2S2/c1-4-13(12-8-6-5-7-9-12)15-14(17)18-11-10-16(2)3/h5-9,13H,4,10-11H2,1-3H3,(H,15,17)
InChIKeyRNZUGNMQMURTTN-UHFFFAOYSA-N
XLogP3.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate?
The IUPAC name of 2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate (CID 3008020) is 2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate?
The canonical SMILES for 2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate is CCC(NC(=S)SCCN(C)C)c1ccccc1.
What is the InChIKey of 2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate?
The InChIKey is RNZUGNMQMURTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-4-13(12-8-6-5-7-9-12)15-14(17)18-11-10-16(2)3/h5-9,13H,4,10-11H2,1-3H3,(H,15,17).
What are the key properties of 2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate?
2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate has a molecular weight of 282.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-(1-phenylpropyl)carbamodithioate is sourced from PubChem (CID 3008020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).