1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine

C17H20N2S — CID 115376517

IUPAC1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(NC2CCSc3ccccc32)c1
InChIInChI=1S/C17H20N2S/c1-19(2)14-7-5-6-13(12-14)18-16-10-11-20-17-9-4-3-8-15(16)17/h3-9,12,16,18H,10-11H2,1-2H3
InChIKeyKWEWRGHBBLIBSG-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.40
Rot. Bonds3

About 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine

1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 115376517) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID115376517
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(NC2CCSc3ccccc32)c1
InChIInChI=1S/C17H20N2S/c1-19(2)14-7-5-6-13(12-14)18-16-10-11-20-17-9-4-3-8-15(16)17/h3-9,12,16,18H,10-11H2,1-2H3
InChIKeyKWEWRGHBBLIBSG-UHFFFAOYSA-N
XLogP4.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43616913
3-N,3-N-dimethyl-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,3-diamine
CID 115375952
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
N-(3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
CID 43534907
N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43107429
N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62815698
N-(3-bromo-2-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 107630252
N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43126179
N-(2,3-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61075905
N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82862705
N-[[1-(dimethylamino)cyclobutyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 105415014
5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one
CID 43741509

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine (CID 115376517) is 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine is CN(C)c1cccc(NC2CCSc3ccccc32)c1.
What is the InChIKey of 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is KWEWRGHBBLIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-19(2)14-7-5-6-13(12-14)18-16-10-11-20-17-9-4-3-8-15(16)17/h3-9,12,16,18H,10-11H2,1-2H3.
What are the key properties of 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine?
1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 284.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 115376517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).