N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine

C15H18ClN3O2S — CID 86799643

IUPACN-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine
SMILESCCCn1cc(NC2CCS(=O)(=O)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C15H18ClN3O2S/c1-2-6-19-10-12(9-17-19)18-14-5-7-22(20,21)15-4-3-11(16)8-13(14)15/h3-4,8-10,14,18H,2,5-7H2,1H3
InChIKeyHTTZWYCFIXRSKP-UHFFFAOYSA-N
MW339.85 g/mol
LogP3.28
Rot. Bonds4

About N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine

N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine (PubChem CID 86799643) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine.

Molecular Properties

Compound NameN-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine
PubChem CID86799643
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC NameN-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine
SMILESCCCn1cc(NC2CCS(=O)(=O)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C15H18ClN3O2S/c1-2-6-19-10-12(9-17-19)18-14-5-7-22(20,21)15-4-3-11(16)8-13(14)15/h3-4,8-10,14,18H,2,5-7H2,1H3
InChIKeyHTTZWYCFIXRSKP-UHFFFAOYSA-N
XLogP3.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine?
The IUPAC name of N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine (CID 86799643) is N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine.
What is the SMILES notation for N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine?
The canonical SMILES for N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine is CCCn1cc(NC2CCS(=O)(=O)c3ccc(Cl)cc32)cn1.
What is the InChIKey of N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine?
The InChIKey is HTTZWYCFIXRSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-2-6-19-10-12(9-17-19)18-14-5-7-22(20,21)15-4-3-11(16)8-13(14)15/h3-4,8-10,14,18H,2,5-7H2,1H3.
What are the key properties of N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine?
N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine has a molecular weight of 339.85 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-propylpyrazol-4-amine is sourced from PubChem (CID 86799643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).