3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol

C12H28N2S3 — CID 146580580

IUPAC3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol
SMILESCC(C)CC(C)CSC(S)C(S)CNC(C)N
InChIInChI=1S/C12H28N2S3/c1-8(2)5-9(3)7-17-12(16)11(15)6-14-10(4)13/h8-12,14-16H,5-7,13H2,1-4H3
InChIKeyHBNAWBFHLDQXLE-UHFFFAOYSA-N
MW296.57 g/mol
LogP2.85
Rot. Bonds9

About 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol

3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol (PubChem CID 146580580) has the molecular formula C12H28N2S3 and a molecular weight of 296.57 g/mol. Its IUPAC name is 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol.

Molecular Properties

Compound Name3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol
PubChem CID146580580
Molecular FormulaC12H28N2S3
Molecular Weight296.57 g/mol
Exact Mass296.14
IUPAC Name3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol
SMILESCC(C)CC(C)CSC(S)C(S)CNC(C)N
InChIInChI=1S/C12H28N2S3/c1-8(2)5-9(3)7-17-12(16)11(15)6-14-10(4)13/h8-12,14-16H,5-7,13H2,1-4H3
InChIKeyHBNAWBFHLDQXLE-UHFFFAOYSA-N
XLogP2.85
TPSA38.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.57
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol?
The IUPAC name of 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol (CID 146580580) is 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol.
What is the SMILES notation for 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol?
The canonical SMILES for 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol is CC(C)CC(C)CSC(S)C(S)CNC(C)N.
What is the InChIKey of 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol?
The InChIKey is HBNAWBFHLDQXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S3/c1-8(2)5-9(3)7-17-12(16)11(15)6-14-10(4)13/h8-12,14-16H,5-7,13H2,1-4H3.
What are the key properties of 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol?
3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol has a molecular weight of 296.57 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethylamino)-1-(2,4-dimethylpentylsulfanyl)propane-1,2-dithiol is sourced from PubChem (CID 146580580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).