3-(diethylamino)propylcarbamodithioic acid

C8H18N2S2 — CID 3032697

IUPAC3-(diethylamino)propylcarbamodithioic acid
SMILESCCN(CC)CCCNC(=S)S
InChIInChI=1S/C8H18N2S2/c1-3-10(4-2)7-5-6-9-8(11)12/h3-7H2,1-2H3,(H2,9,11,12)
InChIKeyJKTKUIWAWFVTIQ-UHFFFAOYSA-N
MW206.38 g/mol
LogP1.52
Rot. Bonds6

About 3-(diethylamino)propylcarbamodithioic acid

3-(diethylamino)propylcarbamodithioic acid (PubChem CID 3032697) has the molecular formula C8H18N2S2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 3-(diethylamino)propylcarbamodithioic acid.

Molecular Properties

Compound Name3-(diethylamino)propylcarbamodithioic acid
PubChem CID3032697
Molecular FormulaC8H18N2S2
Molecular Weight206.38 g/mol
Exact Mass206.09
IUPAC Name3-(diethylamino)propylcarbamodithioic acid
SMILESCCN(CC)CCCNC(=S)S
InChIInChI=1S/C8H18N2S2/c1-3-10(4-2)7-5-6-9-8(11)12/h3-7H2,1-2H3,(H2,9,11,12)
InChIKeyJKTKUIWAWFVTIQ-UHFFFAOYSA-N
XLogP1.52
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propylcarbamodithioic acid?
The IUPAC name of 3-(diethylamino)propylcarbamodithioic acid (CID 3032697) is 3-(diethylamino)propylcarbamodithioic acid.
What is the SMILES notation for 3-(diethylamino)propylcarbamodithioic acid?
The canonical SMILES for 3-(diethylamino)propylcarbamodithioic acid is CCN(CC)CCCNC(=S)S.
What is the InChIKey of 3-(diethylamino)propylcarbamodithioic acid?
The InChIKey is JKTKUIWAWFVTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S2/c1-3-10(4-2)7-5-6-9-8(11)12/h3-7H2,1-2H3,(H2,9,11,12).
What are the key properties of 3-(diethylamino)propylcarbamodithioic acid?
3-(diethylamino)propylcarbamodithioic acid has a molecular weight of 206.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propylcarbamodithioic acid is sourced from PubChem (CID 3032697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).