6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C16H23BrN2S — CID 119931431

IUPAC6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCN(CC1CCNCC1)C1CCSc2ccc(Br)cc21
InChIInChI=1S/C16H23BrN2S/c1-19(11-12-4-7-18-8-5-12)15-6-9-20-16-3-2-13(17)10-14(15)16/h2-3,10,12,15,18H,4-9,11H2,1H3
InChIKeyLYAUFCNMRCVZJB-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.92
Rot. Bonds3

About 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 119931431) has the molecular formula C16H23BrN2S and a molecular weight of 355.35 g/mol. Its IUPAC name is 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID119931431
Molecular FormulaC16H23BrN2S
Molecular Weight355.35 g/mol
Exact Mass354.08
IUPAC Name6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCN(CC1CCNCC1)C1CCSc2ccc(Br)cc21
InChIInChI=1S/C16H23BrN2S/c1-19(11-12-4-7-18-8-5-12)15-6-9-20-16-3-2-13(17)10-14(15)16/h2-3,10,12,15,18H,4-9,11H2,1H3
InChIKeyLYAUFCNMRCVZJB-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine
CID 120848280
2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid
CID 119135421
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid
CID 124686168
(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 97159021
N-methyl-N-(piperidin-3-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 106623860
N-(piperidin-4-ylmethyl)-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 79696968
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
CID 94825241
N-methyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 119929963
(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride
CID 120792249
2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 86951898
N-[(4-bromophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929518
4-bromo-N-methyl-N-(piperidin-4-ylmethyl)thiophen-2-amine
CID 115209892

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 119931431) is 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is CN(CC1CCNCC1)C1CCSc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is LYAUFCNMRCVZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2S/c1-19(11-12-4-7-18-8-5-12)15-6-9-20-16-3-2-13(17)10-14(15)16/h2-3,10,12,15,18H,4-9,11H2,1H3.
What are the key properties of 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 355.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 119931431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).