N'-[3-(dimethylamino)propyl]ethanedithioamide

C7H15N3S2 — CID 12684689

IUPACN'-[3-(dimethylamino)propyl]ethanedithioamide
SMILESCN(C)CCCNC(=S)C(N)=S
InChIInChI=1S/C7H15N3S2/c1-10(2)5-3-4-9-7(12)6(8)11/h3-5H2,1-2H3,(H2,8,11)(H,9,12)
InChIKeyBBEPMVSMPIWBGM-UHFFFAOYSA-N
MW205.35 g/mol
LogP0.14
Rot. Bonds4

About N'-[3-(dimethylamino)propyl]ethanedithioamide

N'-[3-(dimethylamino)propyl]ethanedithioamide (PubChem CID 12684689) has the molecular formula C7H15N3S2 and a molecular weight of 205.35 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]ethanedithioamide.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]ethanedithioamide
PubChem CID12684689
Molecular FormulaC7H15N3S2
Molecular Weight205.35 g/mol
Exact Mass205.07
IUPAC NameN'-[3-(dimethylamino)propyl]ethanedithioamide
SMILESCN(C)CCCNC(=S)C(N)=S
InChIInChI=1S/C7H15N3S2/c1-10(2)5-3-4-9-7(12)6(8)11/h3-5H2,1-2H3,(H2,8,11)(H,9,12)
InChIKeyBBEPMVSMPIWBGM-UHFFFAOYSA-N
XLogP0.14
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)propyl]ethanedithioamide?
The IUPAC name of N'-[3-(dimethylamino)propyl]ethanedithioamide (CID 12684689) is N'-[3-(dimethylamino)propyl]ethanedithioamide.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]ethanedithioamide?
The canonical SMILES for N'-[3-(dimethylamino)propyl]ethanedithioamide is CN(C)CCCNC(=S)C(N)=S.
What is the InChIKey of N'-[3-(dimethylamino)propyl]ethanedithioamide?
The InChIKey is BBEPMVSMPIWBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S2/c1-10(2)5-3-4-9-7(12)6(8)11/h3-5H2,1-2H3,(H2,8,11)(H,9,12).
What are the key properties of N'-[3-(dimethylamino)propyl]ethanedithioamide?
N'-[3-(dimethylamino)propyl]ethanedithioamide has a molecular weight of 205.35 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)propyl]ethanedithioamide is sourced from PubChem (CID 12684689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).