1,4-bis(3-aminopropylamino)butane-1-thiol

C10H26N4S — CID 139592959

IUPAC1,4-bis(3-aminopropylamino)butane-1-thiol
SMILESNCCCNCCCC(S)NCCCN
InChIInChI=1S/C10H26N4S/c11-5-2-8-13-7-1-4-10(15)14-9-3-6-12/h10,13-15H,1-9,11-12H2
InChIKeyLOCMRTJBGPQNDO-UHFFFAOYSA-N
MW234.41 g/mol
LogP-0.10
Rot. Bonds11

About 1,4-bis(3-aminopropylamino)butane-1-thiol

1,4-bis(3-aminopropylamino)butane-1-thiol (PubChem CID 139592959) has the molecular formula C10H26N4S and a molecular weight of 234.41 g/mol. Its IUPAC name is 1,4-bis(3-aminopropylamino)butane-1-thiol.

Molecular Properties

Compound Name1,4-bis(3-aminopropylamino)butane-1-thiol
PubChem CID139592959
Molecular FormulaC10H26N4S
Molecular Weight234.41 g/mol
Exact Mass234.19
IUPAC Name1,4-bis(3-aminopropylamino)butane-1-thiol
SMILESNCCCNCCCC(S)NCCCN
InChIInChI=1S/C10H26N4S/c11-5-2-8-13-7-1-4-10(15)14-9-3-6-12/h10,13-15H,1-9,11-12H2
InChIKeyLOCMRTJBGPQNDO-UHFFFAOYSA-N
XLogP-0.10
TPSA76.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 1,4-bis(3-aminopropylamino)butane-1-thiol?
The IUPAC name of 1,4-bis(3-aminopropylamino)butane-1-thiol (CID 139592959) is 1,4-bis(3-aminopropylamino)butane-1-thiol.
What is the SMILES notation for 1,4-bis(3-aminopropylamino)butane-1-thiol?
The canonical SMILES for 1,4-bis(3-aminopropylamino)butane-1-thiol is NCCCNCCCC(S)NCCCN.
What is the InChIKey of 1,4-bis(3-aminopropylamino)butane-1-thiol?
The InChIKey is LOCMRTJBGPQNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4S/c11-5-2-8-13-7-1-4-10(15)14-9-3-6-12/h10,13-15H,1-9,11-12H2.
What are the key properties of 1,4-bis(3-aminopropylamino)butane-1-thiol?
1,4-bis(3-aminopropylamino)butane-1-thiol has a molecular weight of 234.41 g/mol, XLogP of -0.10, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-aminopropylamino)butane-1-thiol is sourced from PubChem (CID 139592959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).