1-amino-4-(1-aminoethylamino)butane-1-thiol

C6H17N3S — CID 91237614

IUPAC1-amino-4-(1-aminoethylamino)butane-1-thiol
SMILESCC(N)NCCCC(N)S
InChIInChI=1S/C6H17N3S/c1-5(7)9-4-2-3-6(8)10/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyZXEFZNCJMORWAD-UHFFFAOYSA-N
MW163.29 g/mol
LogP-0.12
Rot. Bonds5

About 1-amino-4-(1-aminoethylamino)butane-1-thiol

1-amino-4-(1-aminoethylamino)butane-1-thiol (PubChem CID 91237614) has the molecular formula C6H17N3S and a molecular weight of 163.29 g/mol. Its IUPAC name is 1-amino-4-(1-aminoethylamino)butane-1-thiol.

Molecular Properties

Compound Name1-amino-4-(1-aminoethylamino)butane-1-thiol
PubChem CID91237614
Molecular FormulaC6H17N3S
Molecular Weight163.29 g/mol
Exact Mass163.11
IUPAC Name1-amino-4-(1-aminoethylamino)butane-1-thiol
SMILESCC(N)NCCCC(N)S
InChIInChI=1S/C6H17N3S/c1-5(7)9-4-2-3-6(8)10/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyZXEFZNCJMORWAD-UHFFFAOYSA-N
XLogP-0.12
TPSA64.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-amino-4-(1-aminoethylamino)butane-1-thiol?
The IUPAC name of 1-amino-4-(1-aminoethylamino)butane-1-thiol (CID 91237614) is 1-amino-4-(1-aminoethylamino)butane-1-thiol.
What is the SMILES notation for 1-amino-4-(1-aminoethylamino)butane-1-thiol?
The canonical SMILES for 1-amino-4-(1-aminoethylamino)butane-1-thiol is CC(N)NCCCC(N)S.
What is the InChIKey of 1-amino-4-(1-aminoethylamino)butane-1-thiol?
The InChIKey is ZXEFZNCJMORWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17N3S/c1-5(7)9-4-2-3-6(8)10/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 1-amino-4-(1-aminoethylamino)butane-1-thiol?
1-amino-4-(1-aminoethylamino)butane-1-thiol has a molecular weight of 163.29 g/mol, XLogP of -0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(1-aminoethylamino)butane-1-thiol is sourced from PubChem (CID 91237614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).