2-[bis[3-(butylamino)propyl]amino]ethanethiol

C16H37N3S — CID 19920950

IUPAC2-[bis[3-(butylamino)propyl]amino]ethanethiol
SMILESCCCCNCCCN(CCS)CCCNCCCC
InChIInChI=1S/C16H37N3S/c1-3-5-9-17-11-7-13-19(15-16-20)14-8-12-18-10-6-4-2/h17-18,20H,3-16H2,1-2H3
InChIKeyGSVLHEAQRRKLRX-UHFFFAOYSA-N
MW303.56 g/mol
LogP2.78
Rot. Bonds16

About 2-[bis[3-(butylamino)propyl]amino]ethanethiol

2-[bis[3-(butylamino)propyl]amino]ethanethiol (PubChem CID 19920950) has the molecular formula C16H37N3S and a molecular weight of 303.56 g/mol. Its IUPAC name is 2-[bis[3-(butylamino)propyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[bis[3-(butylamino)propyl]amino]ethanethiol
PubChem CID19920950
Molecular FormulaC16H37N3S
Molecular Weight303.56 g/mol
Exact Mass303.27
IUPAC Name2-[bis[3-(butylamino)propyl]amino]ethanethiol
SMILESCCCCNCCCN(CCS)CCCNCCCC
InChIInChI=1S/C16H37N3S/c1-3-5-9-17-11-7-13-19(15-16-20)14-8-12-18-10-6-4-2/h17-18,20H,3-16H2,1-2H3
InChIKeyGSVLHEAQRRKLRX-UHFFFAOYSA-N
XLogP2.78
TPSA27.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[3-(butylamino)propyl]amino]ethanethiol?
The IUPAC name of 2-[bis[3-(butylamino)propyl]amino]ethanethiol (CID 19920950) is 2-[bis[3-(butylamino)propyl]amino]ethanethiol.
What is the SMILES notation for 2-[bis[3-(butylamino)propyl]amino]ethanethiol?
The canonical SMILES for 2-[bis[3-(butylamino)propyl]amino]ethanethiol is CCCCNCCCN(CCS)CCCNCCCC.
What is the InChIKey of 2-[bis[3-(butylamino)propyl]amino]ethanethiol?
The InChIKey is GSVLHEAQRRKLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H37N3S/c1-3-5-9-17-11-7-13-19(15-16-20)14-8-12-18-10-6-4-2/h17-18,20H,3-16H2,1-2H3.
What are the key properties of 2-[bis[3-(butylamino)propyl]amino]ethanethiol?
2-[bis[3-(butylamino)propyl]amino]ethanethiol has a molecular weight of 303.56 g/mol, XLogP of 2.78, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[3-(butylamino)propyl]amino]ethanethiol is sourced from PubChem (CID 19920950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).