1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine

C36H32N2S2 — CID 143570068

IUPAC1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine
SMILESC=C(N)S.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2c3c(cccc13)-c1ccccc1-2.NS
InChIInChI=1S/2C17H12.C2H5NS.H3NS/c2*1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;1-2(3)4;1-2/h2*2-10H,1H3;4H,1,3H2;2H,1H2
InChIKeyDAZQNLAUOZRCMF-UHFFFAOYSA-N
MW556.80 g/mol
LogP9.73
Rot. Bonds

About 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine

1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine (PubChem CID 143570068) has the molecular formula C36H32N2S2 and a molecular weight of 556.80 g/mol. Its IUPAC name is 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine.

Molecular Properties

Compound Name1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine
PubChem CID143570068
Molecular FormulaC36H32N2S2
Molecular Weight556.80 g/mol
Exact Mass556.20
IUPAC Name1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine
SMILESC=C(N)S.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2c3c(cccc13)-c1ccccc1-2.NS
InChIInChI=1S/2C17H12.C2H5NS.H3NS/c2*1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;1-2(3)4;1-2/h2*2-10H,1H3;4H,1,3H2;2H,1H2
InChIKeyDAZQNLAUOZRCMF-UHFFFAOYSA-N
XLogP9.73
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-methylfluoranthene-8-carbaldehyde
CID 142154566
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3-(6-methyl-1,3-dimethylidenebenzo[de]isoquinolin-2-yl)-6-methylidenepiperidin-2-one
CID 171106473
chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene
CID 157296506

Frequently Asked Questions

What is the IUPAC name of 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine?
The IUPAC name of 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine (CID 143570068) is 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine.
What is the SMILES notation for 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine?
The canonical SMILES for 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine is C=C(N)S.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2c3c(cccc13)-c1ccccc1-2.NS.
What is the InChIKey of 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine?
The InChIKey is DAZQNLAUOZRCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12.C2H5NS.H3NS/c2*1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;1-2(3)4;1-2/h2*2-10H,1H3;4H,1,3H2;2H,1H2.
What are the key properties of 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine?
1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine has a molecular weight of 556.80 g/mol, XLogP of 9.73, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethenethiol;bis(3-methylfluoranthene);thiohydroxylamine is sourced from PubChem (CID 143570068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).