3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine

C13H21N3S — CID 115119597

IUPAC3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
SMILESCN(CC(N)CN)c1ccc2c(c1)CCCS2
InChIInChI=1S/C13H21N3S/c1-16(9-11(15)8-14)12-4-5-13-10(7-12)3-2-6-17-13/h4-5,7,11H,2-3,6,8-9,14-15H2,1H3
InChIKeyXDZKEABPVYNGSM-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.45
Rot. Bonds4

About 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine

3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine (PubChem CID 115119597) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
PubChem CID115119597
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
SMILESCN(CC(N)CN)c1ccc2c(c1)CCCS2
InChIInChI=1S/C13H21N3S/c1-16(9-11(15)8-14)12-4-5-13-10(7-12)3-2-6-17-13/h4-5,7,11H,2-3,6,8-9,14-15H2,1H3
InChIKeyXDZKEABPVYNGSM-UHFFFAOYSA-N
XLogP1.45
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
CID 115227824
3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid
CID 115219368
N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine
CID 115226735
2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
CID 115223862
1-N-(3,4-dihydro-2H-thiochromen-6-yl)-1-N-methylcyclopentane-1,2-diamine
CID 115117308
2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide
CID 115161946
1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
CID 116934230
4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine
CID 116924895
1-amino-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115189752
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
CID 115198310
3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid
CID 115241543

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine?
The IUPAC name of 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine (CID 115119597) is 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine.
What is the SMILES notation for 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine?
The canonical SMILES for 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine is CN(CC(N)CN)c1ccc2c(c1)CCCS2.
What is the InChIKey of 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine?
The InChIKey is XDZKEABPVYNGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-16(9-11(15)8-14)12-4-5-13-10(7-12)3-2-6-17-13/h4-5,7,11H,2-3,6,8-9,14-15H2,1H3.
What are the key properties of 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine?
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine has a molecular weight of 251.40 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine is sourced from PubChem (CID 115119597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).