1-[(3-amino-3-methylbutyl)amino]ethanethiol

C7H18N2S — CID 129226089

IUPAC1-[(3-amino-3-methylbutyl)amino]ethanethiol
SMILESCC(S)NCCC(C)(C)N
InChIInChI=1S/C7H18N2S/c1-6(10)9-5-4-7(2,3)8/h6,9-10H,4-5,8H2,1-3H3
InChIKeyFNPJKFRXNIQLQN-UHFFFAOYSA-N
MW162.30 g/mol
LogP0.98
Rot. Bonds4

About 1-[(3-amino-3-methylbutyl)amino]ethanethiol

1-[(3-amino-3-methylbutyl)amino]ethanethiol (PubChem CID 129226089) has the molecular formula C7H18N2S and a molecular weight of 162.30 g/mol. Its IUPAC name is 1-[(3-amino-3-methylbutyl)amino]ethanethiol.

Molecular Properties

Compound Name1-[(3-amino-3-methylbutyl)amino]ethanethiol
PubChem CID129226089
Molecular FormulaC7H18N2S
Molecular Weight162.30 g/mol
Exact Mass162.12
IUPAC Name1-[(3-amino-3-methylbutyl)amino]ethanethiol
SMILESCC(S)NCCC(C)(C)N
InChIInChI=1S/C7H18N2S/c1-6(10)9-5-4-7(2,3)8/h6,9-10H,4-5,8H2,1-3H3
InChIKeyFNPJKFRXNIQLQN-UHFFFAOYSA-N
XLogP0.98
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[(3-amino-3-methylbutyl)amino]ethanethiol?
The IUPAC name of 1-[(3-amino-3-methylbutyl)amino]ethanethiol (CID 129226089) is 1-[(3-amino-3-methylbutyl)amino]ethanethiol.
What is the SMILES notation for 1-[(3-amino-3-methylbutyl)amino]ethanethiol?
The canonical SMILES for 1-[(3-amino-3-methylbutyl)amino]ethanethiol is CC(S)NCCC(C)(C)N.
What is the InChIKey of 1-[(3-amino-3-methylbutyl)amino]ethanethiol?
The InChIKey is FNPJKFRXNIQLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2S/c1-6(10)9-5-4-7(2,3)8/h6,9-10H,4-5,8H2,1-3H3.
What are the key properties of 1-[(3-amino-3-methylbutyl)amino]ethanethiol?
1-[(3-amino-3-methylbutyl)amino]ethanethiol has a molecular weight of 162.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-3-methylbutyl)amino]ethanethiol is sourced from PubChem (CID 129226089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).