N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine

C16H22N2O2S — CID 63910668

IUPACN-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCCCn2ccc3ccccc32)C1
InChIInChI=1S/C16H22N2O2S/c19-21(20)12-3-6-15(13-21)17-9-4-10-18-11-8-14-5-1-2-7-16(14)18/h1-2,5,7-8,11,15,17H,3-4,6,9-10,12-13H2
InChIKeyHZROBOPZSHYDTH-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.20
Rot. Bonds5

About N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine

N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine (PubChem CID 63910668) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine
PubChem CID63910668
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCCCn2ccc3ccccc32)C1
InChIInChI=1S/C16H22N2O2S/c19-21(20)12-3-6-15(13-21)17-9-4-10-18-11-8-14-5-1-2-7-16(14)18/h1-2,5,7-8,11,15,17H,3-4,6,9-10,12-13H2
InChIKeyHZROBOPZSHYDTH-UHFFFAOYSA-N
XLogP2.20
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-indol-1-ylpropyl)cyclooctanamine
CID 29267524
N-(3-indol-1-ylpropyl)-1-methylpiperidin-4-amine
CID 28716039
N-(3-indol-1-ylpropyl)-3-methylcyclohexan-1-amine
CID 43078302
N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 60708513
N-(2-indol-1-ylethyl)cyclopropanamine
CID 62562475
N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62563402
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine
CID 111141217
N-(3-indol-1-ylpropyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82823981
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111141216
N-(3-indol-1-ylpropyl)-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 75382409
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
CID 111341507
formic acid;5-(3-indol-1-ylpropylamino)azepan-2-one
CID 154913019

Frequently Asked Questions

What is the IUPAC name of N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine (CID 63910668) is N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCCCn2ccc3ccccc32)C1.
What is the InChIKey of N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine?
The InChIKey is HZROBOPZSHYDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-21(20)12-3-6-15(13-21)17-9-4-10-18-11-8-14-5-1-2-7-16(14)18/h1-2,5,7-8,11,15,17H,3-4,6,9-10,12-13H2.
What are the key properties of N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine?
N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine has a molecular weight of 306.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63910668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).