3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol

C16H24N2OS — CID 68939396

IUPAC3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol
SMILESC=CCN(CC=C)CC(O)C(N)CSc1ccccc1
InChIInChI=1S/C16H24N2OS/c1-3-10-18(11-4-2)12-16(19)15(17)13-20-14-8-6-5-7-9-14/h3-9,15-16,19H,1-2,10-13,17H2
InChIKeyZNZWQVHNHCAWDJ-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.14
Rot. Bonds10

About 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol

3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol (PubChem CID 68939396) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol.

Molecular Properties

Compound Name3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol
PubChem CID68939396
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol
SMILESC=CCN(CC=C)CC(O)C(N)CSc1ccccc1
InChIInChI=1S/C16H24N2OS/c1-3-10-18(11-4-2)12-16(19)15(17)13-20-14-8-6-5-7-9-14/h3-9,15-16,19H,1-2,10-13,17H2
InChIKeyZNZWQVHNHCAWDJ-UHFFFAOYSA-N
XLogP2.14
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol?
The IUPAC name of 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol (CID 68939396) is 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol.
What is the SMILES notation for 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol?
The canonical SMILES for 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol is C=CCN(CC=C)CC(O)C(N)CSc1ccccc1.
What is the InChIKey of 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol?
The InChIKey is ZNZWQVHNHCAWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-10-18(11-4-2)12-16(19)15(17)13-20-14-8-6-5-7-9-14/h3-9,15-16,19H,1-2,10-13,17H2.
What are the key properties of 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol?
3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol has a molecular weight of 292.45 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[bis(prop-2-enyl)amino]-4-phenylsulfanylbutan-2-ol is sourced from PubChem (CID 68939396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).