1,4-diamino-4-methylpentane-2-thiol

C6H16N2S — CID 174430378

IUPAC1,4-diamino-4-methylpentane-2-thiol
SMILESCC(C)(N)CC(S)CN
InChIInChI=1S/C6H16N2S/c1-6(2,8)3-5(9)4-7/h5,9H,3-4,7-8H2,1-2H3
InChIKeyLNFZREHMFFQFFR-UHFFFAOYSA-N
MW148.27 g/mol
LogP0.37
Rot. Bonds3

About 1,4-diamino-4-methylpentane-2-thiol

1,4-diamino-4-methylpentane-2-thiol (PubChem CID 174430378) has the molecular formula C6H16N2S and a molecular weight of 148.27 g/mol. Its IUPAC name is 1,4-diamino-4-methylpentane-2-thiol.

Molecular Properties

Compound Name1,4-diamino-4-methylpentane-2-thiol
PubChem CID174430378
Molecular FormulaC6H16N2S
Molecular Weight148.27 g/mol
Exact Mass148.10
IUPAC Name1,4-diamino-4-methylpentane-2-thiol
SMILESCC(C)(N)CC(S)CN
InChIInChI=1S/C6H16N2S/c1-6(2,8)3-5(9)4-7/h5,9H,3-4,7-8H2,1-2H3
InChIKeyLNFZREHMFFQFFR-UHFFFAOYSA-N
XLogP0.37
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 50.37
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 1,4-diamino-4-methylpentane-2-thiol?
The IUPAC name of 1,4-diamino-4-methylpentane-2-thiol (CID 174430378) is 1,4-diamino-4-methylpentane-2-thiol.
What is the SMILES notation for 1,4-diamino-4-methylpentane-2-thiol?
The canonical SMILES for 1,4-diamino-4-methylpentane-2-thiol is CC(C)(N)CC(S)CN.
What is the InChIKey of 1,4-diamino-4-methylpentane-2-thiol?
The InChIKey is LNFZREHMFFQFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S/c1-6(2,8)3-5(9)4-7/h5,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1,4-diamino-4-methylpentane-2-thiol?
1,4-diamino-4-methylpentane-2-thiol has a molecular weight of 148.27 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-4-methylpentane-2-thiol is sourced from PubChem (CID 174430378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).