2-(3-aminobutan-2-ylamino)ethanethiol

C6H16N2S — CID 20551214

IUPAC2-(3-aminobutan-2-ylamino)ethanethiol
SMILESCC(N)C(C)NCCS
InChIInChI=1S/C6H16N2S/c1-5(7)6(2)8-3-4-9/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyBNMWGCDOAVHEPE-UHFFFAOYSA-N
MW148.27 g/mol
LogP0.24
Rot. Bonds4

About 2-(3-aminobutan-2-ylamino)ethanethiol

2-(3-aminobutan-2-ylamino)ethanethiol (PubChem CID 20551214) has the molecular formula C6H16N2S and a molecular weight of 148.27 g/mol. Its IUPAC name is 2-(3-aminobutan-2-ylamino)ethanethiol.

Molecular Properties

Compound Name2-(3-aminobutan-2-ylamino)ethanethiol
PubChem CID20551214
Molecular FormulaC6H16N2S
Molecular Weight148.27 g/mol
Exact Mass148.10
IUPAC Name2-(3-aminobutan-2-ylamino)ethanethiol
SMILESCC(N)C(C)NCCS
InChIInChI=1S/C6H16N2S/c1-5(7)6(2)8-3-4-9/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyBNMWGCDOAVHEPE-UHFFFAOYSA-N
XLogP0.24
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 50.24
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-(3-aminobutan-2-ylamino)ethanethiol?
The IUPAC name of 2-(3-aminobutan-2-ylamino)ethanethiol (CID 20551214) is 2-(3-aminobutan-2-ylamino)ethanethiol.
What is the SMILES notation for 2-(3-aminobutan-2-ylamino)ethanethiol?
The canonical SMILES for 2-(3-aminobutan-2-ylamino)ethanethiol is CC(N)C(C)NCCS.
What is the InChIKey of 2-(3-aminobutan-2-ylamino)ethanethiol?
The InChIKey is BNMWGCDOAVHEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S/c1-5(7)6(2)8-3-4-9/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 2-(3-aminobutan-2-ylamino)ethanethiol?
2-(3-aminobutan-2-ylamino)ethanethiol has a molecular weight of 148.27 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutan-2-ylamino)ethanethiol is sourced from PubChem (CID 20551214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).