N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine

C12H18N2O2S — CID 115225944

IUPACN'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine
SMILESCN(CN)Cc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C12H18N2O2S/c1-14(9-13)8-10-4-5-12-11(7-10)3-2-6-17(12,15)16/h4-5,7H,2-3,6,8-9,13H2,1H3
InChIKeyGSRCVKZGTGSTDI-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.75
Rot. Bonds3

About N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine

N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine (PubChem CID 115225944) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine.

Molecular Properties

Compound NameN'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine
PubChem CID115225944
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine
SMILESCN(CN)Cc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C12H18N2O2S/c1-14(9-13)8-10-4-5-12-11(7-10)3-2-6-17(12,15)16/h4-5,7H,2-3,6,8-9,13H2,1H3
InChIKeyGSRCVKZGTGSTDI-UHFFFAOYSA-N
XLogP0.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine?
The IUPAC name of N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine (CID 115225944) is N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine.
What is the SMILES notation for N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine?
The canonical SMILES for N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine is CN(CN)Cc1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine?
The InChIKey is GSRCVKZGTGSTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(9-13)8-10-4-5-12-11(7-10)3-2-6-17(12,15)16/h4-5,7H,2-3,6,8-9,13H2,1H3.
What are the key properties of N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine?
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine has a molecular weight of 254.35 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine is sourced from PubChem (CID 115225944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).