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

C16H26N2S2 — CID 3008026

IUPAC2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate
SMILESCCN(CC)CCSC(=S)NCc1cc(C)ccc1C
InChIInChI=1S/C16H26N2S2/c1-5-18(6-2)9-10-20-16(19)17-12-15-11-13(3)7-8-14(15)4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,17,19)
InChIKeyLURJMRYTSZMVRP-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.75
Rot. Bonds7

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

2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate (PubChem CID 3008026) has the molecular formula C16H26N2S2 and a molecular weight of 310.53 g/mol. Its IUPAC name is 2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate.

Molecular Properties

Compound Name2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate
PubChem CID3008026
Molecular FormulaC16H26N2S2
Molecular Weight310.53 g/mol
Exact Mass310.15
IUPAC Name2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate
SMILESCCN(CC)CCSC(=S)NCc1cc(C)ccc1C
InChIInChI=1S/C16H26N2S2/c1-5-18(6-2)9-10-20-16(19)17-12-15-11-13(3)7-8-14(15)4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,17,19)
InChIKeyLURJMRYTSZMVRP-UHFFFAOYSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.75
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-[(2,5-dimethylphenyl)methyl]carbamodithioate?
The IUPAC name of 2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate (CID 3008026) is 2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate.
What is the SMILES notation for 2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate?
The canonical SMILES for 2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate is CCN(CC)CCSC(=S)NCc1cc(C)ccc1C.
What is the InChIKey of 2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate?
The InChIKey is LURJMRYTSZMVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S2/c1-5-18(6-2)9-10-20-16(19)17-12-15-11-13(3)7-8-14(15)4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,17,19).
What are the key properties of 2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate?
2-(diethylamino)ethyl N-[(2,5-dimethylphenyl)methyl]carbamodithioate has a molecular weight of 310.53 g/mol, XLogP of 3.75, 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-[(2,5-dimethylphenyl)methyl]carbamodithioate is sourced from PubChem (CID 3008026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).