2,2,3,3-tetrapropylhexanedithioamide

C18H36N2S2 — CID 19819300

IUPAC2,2,3,3-tetrapropylhexanedithioamide
SMILESCCCC(CCC)(CCC(N)=S)C(CCC)(CCC)C(N)=S
InChIInChI=1S/C18H36N2S2/c1-5-10-17(11-6-2,14-9-15(19)21)18(12-7-3,13-8-4)16(20)22/h5-14H2,1-4H3,(H2,19,21)(H2,20,22)
InChIKeyYGJOMFOUPLBWCG-UHFFFAOYSA-N
MW344.63 g/mol
LogP5.51
Rot. Bonds13

About 2,2,3,3-tetrapropylhexanedithioamide

2,2,3,3-tetrapropylhexanedithioamide (PubChem CID 19819300) has the molecular formula C18H36N2S2 and a molecular weight of 344.63 g/mol. Its IUPAC name is 2,2,3,3-tetrapropylhexanedithioamide.

Molecular Properties

Compound Name2,2,3,3-tetrapropylhexanedithioamide
PubChem CID19819300
Molecular FormulaC18H36N2S2
Molecular Weight344.63 g/mol
Exact Mass344.23
IUPAC Name2,2,3,3-tetrapropylhexanedithioamide
SMILESCCCC(CCC)(CCC(N)=S)C(CCC)(CCC)C(N)=S
InChIInChI=1S/C18H36N2S2/c1-5-10-17(11-6-2,14-9-15(19)21)18(12-7-3,13-8-4)16(20)22/h5-14H2,1-4H3,(H2,19,21)(H2,20,22)
InChIKeyYGJOMFOUPLBWCG-UHFFFAOYSA-N
XLogP5.51
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,2,3,3-tetrapropylhexanedithioamide?
The IUPAC name of 2,2,3,3-tetrapropylhexanedithioamide (CID 19819300) is 2,2,3,3-tetrapropylhexanedithioamide.
What is the SMILES notation for 2,2,3,3-tetrapropylhexanedithioamide?
The canonical SMILES for 2,2,3,3-tetrapropylhexanedithioamide is CCCC(CCC)(CCC(N)=S)C(CCC)(CCC)C(N)=S.
What is the InChIKey of 2,2,3,3-tetrapropylhexanedithioamide?
The InChIKey is YGJOMFOUPLBWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2S2/c1-5-10-17(11-6-2,14-9-15(19)21)18(12-7-3,13-8-4)16(20)22/h5-14H2,1-4H3,(H2,19,21)(H2,20,22).
What are the key properties of 2,2,3,3-tetrapropylhexanedithioamide?
2,2,3,3-tetrapropylhexanedithioamide has a molecular weight of 344.63 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrapropylhexanedithioamide is sourced from PubChem (CID 19819300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).