N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine

C14H16FN3O2S — CID 43547096

IUPACN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C14H16FN3O2S/c1-8-14(9(2)18-17-8)16-12-5-6-21(19,20)13-4-3-10(15)7-11(12)13/h3-4,7,12,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyMMEWHXRQFCVYAM-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.50
Rot. Bonds2

About N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine

N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine (PubChem CID 43547096) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine
PubChem CID43547096
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC NameN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C14H16FN3O2S/c1-8-14(9(2)18-17-8)16-12-5-6-21(19,20)13-4-3-10(15)7-11(12)13/h3-4,7,12,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyMMEWHXRQFCVYAM-UHFFFAOYSA-N
XLogP2.50
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
The IUPAC name of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine (CID 43547096) is N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine.
What is the SMILES notation for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
The canonical SMILES for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine is Cc1n[nH]c(C)c1NC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
The InChIKey is MMEWHXRQFCVYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-8-14(9(2)18-17-8)16-12-5-6-21(19,20)13-4-3-10(15)7-11(12)13/h3-4,7,12,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine has a molecular weight of 309.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine is sourced from PubChem (CID 43547096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).