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

C14H17N3O2S — CID 104955857

IUPACN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)cc1NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H17N3O2S/c1-10-13(9-17(2)16-10)15-12-7-8-20(18,19)14-6-4-3-5-11(12)14/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyWOOYTMNJOVJYSS-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.06
Rot. Bonds2

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

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine (PubChem CID 104955857) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine
PubChem CID104955857
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)cc1NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H17N3O2S/c1-10-13(9-17(2)16-10)15-12-7-8-20(18,19)14-6-4-3-5-11(12)14/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyWOOYTMNJOVJYSS-UHFFFAOYSA-N
XLogP2.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1,3-dimethylpyrazol-4-amine
CID 102804742
N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43766534
N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43761933
N-(4-chloro-2-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43785061
1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine
CID 104955892
N-[3-(2-fluorophenyl)cyclobutyl]-1,3-dimethylpyrazol-4-amine
CID 104956005
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazol-2-amine
CID 107648920
N-(2-chloro-5-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 107527703
N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 81267865
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpyridin-3-amine
CID 79042891
N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43761578

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine?
The IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine (CID 104955857) is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine.
What is the SMILES notation for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine?
The canonical SMILES for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine is Cc1nn(C)cc1NC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine?
The InChIKey is WOOYTMNJOVJYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-13(9-17(2)16-10)15-12-7-8-20(18,19)14-6-4-3-5-11(12)14/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine?
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine has a molecular weight of 291.38 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine is sourced from PubChem (CID 104955857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).