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

C16H16ClNS — CID 43122600

IUPACN-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(NC2CCSc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H16ClNS/c1-11-6-7-15(13(17)10-11)18-14-8-9-19-16-5-3-2-4-12(14)16/h2-7,10,14,18H,8-9H2,1H3
InChIKeyFUDADGMXZGGWIW-UHFFFAOYSA-N
MW289.83 g/mol
LogP5.30
Rot. Bonds2

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

N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43122600) has the molecular formula C16H16ClNS and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43122600
Molecular FormulaC16H16ClNS
Molecular Weight289.83 g/mol
Exact Mass289.07
IUPAC NameN-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(NC2CCSc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H16ClNS/c1-11-6-7-15(13(17)10-11)18-14-8-9-19-16-5-3-2-4-12(14)16/h2-7,10,14,18H,8-9H2,1H3
InChIKeyFUDADGMXZGGWIW-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.83
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43122600) is N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is Cc1ccc(NC2CCSc3ccccc32)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is FUDADGMXZGGWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNS/c1-11-6-7-15(13(17)10-11)18-14-8-9-19-16-5-3-2-4-12(14)16/h2-7,10,14,18H,8-9H2,1H3.
What are the key properties of N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 289.83 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43122600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).