3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol

C10H24N2S2 — CID 123644256

IUPAC3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol
SMILESCN(CCCS)CCN(C)CCCS
InChIInChI=1S/C10H24N2S2/c1-11(5-3-9-13)7-8-12(2)6-4-10-14/h13-14H,3-10H2,1-2H3
InChIKeyFQPVIBDUJCPUGQ-UHFFFAOYSA-N
MW236.45 g/mol
LogP1.49
Rot. Bonds9

About 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol

3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol (PubChem CID 123644256) has the molecular formula C10H24N2S2 and a molecular weight of 236.45 g/mol. Its IUPAC name is 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol.

Molecular Properties

Compound Name3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol
PubChem CID123644256
Molecular FormulaC10H24N2S2
Molecular Weight236.45 g/mol
Exact Mass236.14
IUPAC Name3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol
SMILESCN(CCCS)CCN(C)CCCS
InChIInChI=1S/C10H24N2S2/c1-11(5-3-9-13)7-8-12(2)6-4-10-14/h13-14H,3-10H2,1-2H3
InChIKeyFQPVIBDUJCPUGQ-UHFFFAOYSA-N
XLogP1.49
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol?
The IUPAC name of 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol (CID 123644256) is 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol.
What is the SMILES notation for 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol?
The canonical SMILES for 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol is CN(CCCS)CCN(C)CCCS.
What is the InChIKey of 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol?
The InChIKey is FQPVIBDUJCPUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2S2/c1-11(5-3-9-13)7-8-12(2)6-4-10-14/h13-14H,3-10H2,1-2H3.
What are the key properties of 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol?
3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol has a molecular weight of 236.45 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[methyl(3-sulfanylpropyl)amino]ethyl]amino]propane-1-thiol is sourced from PubChem (CID 123644256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).