N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C17H19NO2S — CID 43761933

IUPACN-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(NC2CCS(=O)(=O)c3ccccc32)cc1C
InChIInChI=1S/C17H19NO2S/c1-12-7-8-14(11-13(12)2)18-16-9-10-21(19,20)17-6-4-3-5-15(16)17/h3-8,11,16,18H,9-10H2,1-2H3
InChIKeyXFQPJDHVPIMRSB-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.63
Rot. Bonds2

About N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43761933) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43761933
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(NC2CCS(=O)(=O)c3ccccc32)cc1C
InChIInChI=1S/C17H19NO2S/c1-12-7-8-14(11-13(12)2)18-16-9-10-21(19,20)17-6-4-3-5-15(16)17/h3-8,11,16,18H,9-10H2,1-2H3
InChIKeyXFQPJDHVPIMRSB-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43761933) is N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is Cc1ccc(NC2CCS(=O)(=O)c3ccccc32)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is XFQPJDHVPIMRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-7-8-14(11-13(12)2)18-16-9-10-21(19,20)17-6-4-3-5-15(16)17/h3-8,11,16,18H,9-10H2,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 301.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43761933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).