2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate

C14H22N2S2 — CID 3008025

IUPAC2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate
SMILESCc1ccc(C)c(CNC(=S)SCCN(C)C)c1
InChIInChI=1S/C14H22N2S2/c1-11-5-6-12(2)13(9-11)10-15-14(17)18-8-7-16(3)4/h5-6,9H,7-8,10H2,1-4H3,(H,15,17)
InChIKeyTYYVOUREQNZUEX-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.97
Rot. Bonds5

About 2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate

2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate (PubChem CID 3008025) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate
PubChem CID3008025
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate
SMILESCc1ccc(C)c(CNC(=S)SCCN(C)C)c1
InChIInChI=1S/C14H22N2S2/c1-11-5-6-12(2)13(9-11)10-15-14(17)18-8-7-16(3)4/h5-6,9H,7-8,10H2,1-4H3,(H,15,17)
InChIKeyTYYVOUREQNZUEX-UHFFFAOYSA-N
XLogP2.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.97
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-[(2,5-dimethylphenyl)methyl]carbamodithioate?
The IUPAC name of 2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate (CID 3008025) is 2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate is Cc1ccc(C)c(CNC(=S)SCCN(C)C)c1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate?
The InChIKey is TYYVOUREQNZUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-11-5-6-12(2)13(9-11)10-15-14(17)18-8-7-16(3)4/h5-6,9H,7-8,10H2,1-4H3,(H,15,17).
What are the key properties of 2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate?
2-(dimethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate has a molecular weight of 282.48 g/mol, XLogP of 2.97, 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-[(2,5-dimethylphenyl)methyl]carbamodithioate is sourced from PubChem (CID 3008025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).