1-[bis(3-aminopropyl)amino]ethanethiol

C8H21N3S — CID 19757883

IUPAC1-[bis(3-aminopropyl)amino]ethanethiol
SMILESCC(S)N(CCCN)CCCN
InChIInChI=1S/C8H21N3S/c1-8(12)11(6-2-4-9)7-3-5-10/h8,12H,2-7,9-10H2,1H3
InChIKeyZGPLMPNXVHCIDO-UHFFFAOYSA-N
MW191.34 g/mol
LogP0.26
Rot. Bonds7

About 1-[bis(3-aminopropyl)amino]ethanethiol

1-[bis(3-aminopropyl)amino]ethanethiol (PubChem CID 19757883) has the molecular formula C8H21N3S and a molecular weight of 191.34 g/mol. Its IUPAC name is 1-[bis(3-aminopropyl)amino]ethanethiol.

Molecular Properties

Compound Name1-[bis(3-aminopropyl)amino]ethanethiol
PubChem CID19757883
Molecular FormulaC8H21N3S
Molecular Weight191.34 g/mol
Exact Mass191.15
IUPAC Name1-[bis(3-aminopropyl)amino]ethanethiol
SMILESCC(S)N(CCCN)CCCN
InChIInChI=1S/C8H21N3S/c1-8(12)11(6-2-4-9)7-3-5-10/h8,12H,2-7,9-10H2,1H3
InChIKeyZGPLMPNXVHCIDO-UHFFFAOYSA-N
XLogP0.26
TPSA55.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[bis(3-aminopropyl)amino]ethanethiol?
The IUPAC name of 1-[bis(3-aminopropyl)amino]ethanethiol (CID 19757883) is 1-[bis(3-aminopropyl)amino]ethanethiol.
What is the SMILES notation for 1-[bis(3-aminopropyl)amino]ethanethiol?
The canonical SMILES for 1-[bis(3-aminopropyl)amino]ethanethiol is CC(S)N(CCCN)CCCN.
What is the InChIKey of 1-[bis(3-aminopropyl)amino]ethanethiol?
The InChIKey is ZGPLMPNXVHCIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3S/c1-8(12)11(6-2-4-9)7-3-5-10/h8,12H,2-7,9-10H2,1H3.
What are the key properties of 1-[bis(3-aminopropyl)amino]ethanethiol?
1-[bis(3-aminopropyl)amino]ethanethiol has a molecular weight of 191.34 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-aminopropyl)amino]ethanethiol is sourced from PubChem (CID 19757883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).