3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol

C11H28N4S — CID 142296451

IUPAC3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol
SMILESCNCC(C)NCC(CS)NCC(C)NC
InChIInChI=1S/C11H28N4S/c1-9(13-4)6-15-11(8-16)7-14-10(2)5-12-3/h9-16H,5-8H2,1-4H3
InChIKeyDBJVPSPXZQGZCJ-UHFFFAOYSA-N
MW248.44 g/mol
LogP-0.32
Rot. Bonds10

About 3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol

3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol (PubChem CID 142296451) has the molecular formula C11H28N4S and a molecular weight of 248.44 g/mol. Its IUPAC name is 3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol
PubChem CID142296451
Molecular FormulaC11H28N4S
Molecular Weight248.44 g/mol
Exact Mass248.20
IUPAC Name3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol
SMILESCNCC(C)NCC(CS)NCC(C)NC
InChIInChI=1S/C11H28N4S/c1-9(13-4)6-15-11(8-16)7-14-10(2)5-12-3/h9-16H,5-8H2,1-4H3
InChIKeyDBJVPSPXZQGZCJ-UHFFFAOYSA-N
XLogP-0.32
TPSA48.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.44
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol?
The IUPAC name of 3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol (CID 142296451) is 3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol.
What is the SMILES notation for 3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol?
The canonical SMILES for 3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol is CNCC(C)NCC(CS)NCC(C)NC.
What is the InChIKey of 3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol?
The InChIKey is DBJVPSPXZQGZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H28N4S/c1-9(13-4)6-15-11(8-16)7-14-10(2)5-12-3/h9-16H,5-8H2,1-4H3.
What are the key properties of 3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol?
3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol has a molecular weight of 248.44 g/mol, XLogP of -0.32, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol is sourced from PubChem (CID 142296451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).