(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine

C14H16BrN3S — CID 97159021

IUPAC(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCN(Cc1cnc[nH]1)[C@@H]1CCSc2ccc(Br)cc21
InChIInChI=1S/C14H16BrN3S/c1-18(8-11-7-16-9-17-11)13-4-5-19-14-3-2-10(15)6-12(13)14/h2-3,6-7,9,13H,4-5,8H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyZHPLDRYSRQHWLB-CYBMUJFWSA-N
MW338.27 g/mol
LogP3.84
Rot. Bonds3

About (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine

(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 97159021) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID97159021
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCN(Cc1cnc[nH]1)[C@@H]1CCSc2ccc(Br)cc21
InChIInChI=1S/C14H16BrN3S/c1-18(8-11-7-16-9-17-11)13-4-5-19-14-3-2-10(15)6-12(13)14/h2-3,6-7,9,13H,4-5,8H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyZHPLDRYSRQHWLB-CYBMUJFWSA-N
XLogP3.84
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine with MolForge

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Related Compounds

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
1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine
CID 120848280
6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 119931431
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
CID 94825241
2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 86951898
(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride
CID 120792249
(2S)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906580
(2R)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906916
N-(4-bromo-2-methylphenyl)-2-[1H-imidazol-5-ylmethyl(methyl)amino]acetamide
CID 122157794
ethane;N-(1H-imidazol-5-ylmethyl)-N-methylcyclobutanecarboxamide
CID 176952178
N-(1H-imidazol-5-ylmethyl)-N-methyl-1-piperidin-2-ylmethanamine
CID 106635288

Frequently Asked Questions

What is the IUPAC name of (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine (CID 97159021) is (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine is CN(Cc1cnc[nH]1)[C@@H]1CCSc2ccc(Br)cc21.
What is the InChIKey of (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ZHPLDRYSRQHWLB-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-18(8-11-7-16-9-17-11)13-4-5-19-14-3-2-10(15)6-12(13)14/h2-3,6-7,9,13H,4-5,8H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine?
(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 338.27 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 97159021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).