N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine

C17H18BrNS — CID 81292486

IUPACN-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCc1cc(Br)ccc1NC1CCSc2ccccc21
InChIInChI=1S/C17H18BrNS/c1-2-12-11-13(18)7-8-15(12)19-16-9-10-20-17-6-4-3-5-14(16)17/h3-8,11,16,19H,2,9-10H2,1H3
InChIKeyXZXFTLPWQKMIND-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.66
Rot. Bonds3

About N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine

N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 81292486) has the molecular formula C17H18BrNS and a molecular weight of 348.31 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID81292486
Molecular FormulaC17H18BrNS
Molecular Weight348.31 g/mol
Exact Mass347.03
IUPAC NameN-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCc1cc(Br)ccc1NC1CCSc2ccccc21
InChIInChI=1S/C17H18BrNS/c1-2-12-11-13(18)7-8-15(12)19-16-9-10-20-17-6-4-3-5-14(16)17/h3-8,11,16,19H,2,9-10H2,1H3
InChIKeyXZXFTLPWQKMIND-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromo-2-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 107630252
N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690368
4-bromo-N-cyclopentyl-2-ethylaniline
CID 81292169
N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62815698
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43126179
3-(4-bromo-2-ethylanilino)azepan-2-one
CID 81292544
N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 104726014
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethoxypyridin-3-amine
CID 43706292
N-(2,3-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61075905
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid
CID 43728124

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 81292486) is N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is CCc1cc(Br)ccc1NC1CCSc2ccccc21.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is XZXFTLPWQKMIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNS/c1-2-12-11-13(18)7-8-15(12)19-16-9-10-20-17-6-4-3-5-14(16)17/h3-8,11,16,19H,2,9-10H2,1H3.
What are the key properties of N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 348.31 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 81292486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).