N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine

C12H18N2S — CID 115226735

IUPACN'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine
SMILESCNCN(C)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H18N2S/c1-13-9-14(2)11-5-6-12-10(8-11)4-3-7-15-12/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyQVUWYZVTXFPYOV-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.34
Rot. Bonds3

About N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine

N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine (PubChem CID 115226735) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine
PubChem CID115226735
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine
SMILESCNCN(C)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H18N2S/c1-13-9-14(2)11-5-6-12-10(8-11)4-3-7-15-12/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyQVUWYZVTXFPYOV-UHFFFAOYSA-N
XLogP2.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
CID 115227824
2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
CID 115223862
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
CID 115119597
3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid
CID 115219368
2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide
CID 115161946
1-N-(3,4-dihydro-2H-thiochromen-6-yl)-1-N-methylcyclopentane-1,2-diamine
CID 115117308
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
1-amino-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115189752
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
2-(3,4-dihydro-2H-thiochromen-6-yl)-N-ethyl-N-methylethanamine
CID 115259640
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine
CID 115258750
6-[methyl(methylaminomethyl)amino]-4H-1,4-benzothiazin-3-one
CID 115226717

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine?
The IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine (CID 115226735) is N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine?
The canonical SMILES for N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine is CNCN(C)c1ccc2c(c1)CCCS2.
What is the InChIKey of N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine?
The InChIKey is QVUWYZVTXFPYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-13-9-14(2)11-5-6-12-10(8-11)4-3-7-15-12/h5-6,8,13H,3-4,7,9H2,1-2H3.
What are the key properties of N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine?
N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine has a molecular weight of 222.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine is sourced from PubChem (CID 115226735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).