5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C14H17Cl2NO2S — CID 79414762

IUPAC5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1C(NC2CC2)c2c(Cl)ccc(Cl)c2S(=O)(=O)C1C
InChIInChI=1S/C14H17Cl2NO2S/c1-7-8(2)20(18,19)14-11(16)6-5-10(15)12(14)13(7)17-9-3-4-9/h5-9,13,17H,3-4H2,1-2H3
InChIKeyZYPIRUROKIDAAC-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.60
Rot. Bonds2

About 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 79414762) has the molecular formula C14H17Cl2NO2S and a molecular weight of 334.27 g/mol. Its IUPAC name is 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID79414762
Molecular FormulaC14H17Cl2NO2S
Molecular Weight334.27 g/mol
Exact Mass333.04
IUPAC Name5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1C(NC2CC2)c2c(Cl)ccc(Cl)c2S(=O)(=O)C1C
InChIInChI=1S/C14H17Cl2NO2S/c1-7-8(2)20(18,19)14-11(16)6-5-10(15)12(14)13(7)17-9-3-4-9/h5-9,13,17H,3-4H2,1-2H3
InChIKeyZYPIRUROKIDAAC-UHFFFAOYSA-N
XLogP3.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 79414762) is 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CC1C(NC2CC2)c2c(Cl)ccc(Cl)c2S(=O)(=O)C1C.
What is the InChIKey of 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ZYPIRUROKIDAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2S/c1-7-8(2)20(18,19)14-11(16)6-5-10(15)12(14)13(7)17-9-3-4-9/h5-9,13,17H,3-4H2,1-2H3.
What are the key properties of 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 334.27 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-N-cyclopropyl-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 79414762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).