2-methyl-4,5-bis(methylamino)pentane-1-thiol

C8H20N2S — CID 123274032

IUPAC2-methyl-4,5-bis(methylamino)pentane-1-thiol
SMILESCNCC(CC(C)CS)NC
InChIInChI=1S/C8H20N2S/c1-7(6-11)4-8(10-3)5-9-2/h7-11H,4-6H2,1-3H3
InChIKeyQXRMURXRXKRSGV-UHFFFAOYSA-N
MW176.33 g/mol
LogP0.75
Rot. Bonds6

About 2-methyl-4,5-bis(methylamino)pentane-1-thiol

2-methyl-4,5-bis(methylamino)pentane-1-thiol (PubChem CID 123274032) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is 2-methyl-4,5-bis(methylamino)pentane-1-thiol.

Molecular Properties

Compound Name2-methyl-4,5-bis(methylamino)pentane-1-thiol
PubChem CID123274032
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC Name2-methyl-4,5-bis(methylamino)pentane-1-thiol
SMILESCNCC(CC(C)CS)NC
InChIInChI=1S/C8H20N2S/c1-7(6-11)4-8(10-3)5-9-2/h7-11H,4-6H2,1-3H3
InChIKeyQXRMURXRXKRSGV-UHFFFAOYSA-N
XLogP0.75
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-methyl-4,5-bis(methylamino)pentane-1-thiol?
The IUPAC name of 2-methyl-4,5-bis(methylamino)pentane-1-thiol (CID 123274032) is 2-methyl-4,5-bis(methylamino)pentane-1-thiol.
What is the SMILES notation for 2-methyl-4,5-bis(methylamino)pentane-1-thiol?
The canonical SMILES for 2-methyl-4,5-bis(methylamino)pentane-1-thiol is CNCC(CC(C)CS)NC.
What is the InChIKey of 2-methyl-4,5-bis(methylamino)pentane-1-thiol?
The InChIKey is QXRMURXRXKRSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-7(6-11)4-8(10-3)5-9-2/h7-11H,4-6H2,1-3H3.
What are the key properties of 2-methyl-4,5-bis(methylamino)pentane-1-thiol?
2-methyl-4,5-bis(methylamino)pentane-1-thiol has a molecular weight of 176.33 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-bis(methylamino)pentane-1-thiol is sourced from PubChem (CID 123274032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).