N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine

C16H15Cl2NS — CID 104726014

IUPACN-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Cl)c(NC2CCSc3ccccc32)cc1Cl
InChIInChI=1S/C16H15Cl2NS/c1-10-8-13(18)15(9-12(10)17)19-14-6-7-20-16-5-3-2-4-11(14)16/h2-5,8-9,14,19H,6-7H2,1H3
InChIKeyCJDJAYPVJQYZIE-UHFFFAOYSA-N
MW324.28 g/mol
LogP5.95
Rot. Bonds2

About N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine

N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 104726014) has the molecular formula C16H15Cl2NS and a molecular weight of 324.28 g/mol. Its IUPAC name is N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID104726014
Molecular FormulaC16H15Cl2NS
Molecular Weight324.28 g/mol
Exact Mass323.03
IUPAC NameN-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Cl)c(NC2CCSc3ccccc32)cc1Cl
InChIInChI=1S/C16H15Cl2NS/c1-10-8-13(18)15(9-12(10)17)19-14-6-7-20-16-5-3-2-4-11(14)16/h2-5,8-9,14,19H,6-7H2,1H3
InChIKeyCJDJAYPVJQYZIE-UHFFFAOYSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.28
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
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-(2-propan-2-yloxyphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43739214
N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81292486
2,5-dichloro-N-cyclopentyl-4-methylaniline
CID 104726288
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43178084
N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82862705
6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43763363
1-(2,5-dichloro-4-methylanilino)-2,3-dihydro-1H-inden-5-ol
CID 107682645

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 104726014) is N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is Cc1cc(Cl)c(NC2CCSc3ccccc32)cc1Cl.
What is the InChIKey of N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is CJDJAYPVJQYZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NS/c1-10-8-13(18)15(9-12(10)17)19-14-6-7-20-16-5-3-2-4-11(14)16/h2-5,8-9,14,19H,6-7H2,1H3.
What are the key properties of N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 324.28 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 104726014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).