N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide

C18H23N3OS — CID 23723723

IUPACN-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1
InChIInChI=1S/C18H23N3OS/c1-12-7-8-14(9-13(12)2)21-17-6-4-5-16(15(17)10-19-21)20-18(22)11-23-3/h7-10,16H,4-6,11H2,1-3H3,(H,20,22)
InChIKeyMFZXHFVOLBZWNB-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.35
Rot. Bonds4

About N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide

N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide (PubChem CID 23723723) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
PubChem CID23723723
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC NameN-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1
InChIInChI=1S/C18H23N3OS/c1-12-7-8-14(9-13(12)2)21-17-6-4-5-16(15(17)10-19-21)20-18(22)11-23-3/h7-10,16H,4-6,11H2,1-3H3,(H,20,22)
InChIKeyMFZXHFVOLBZWNB-UHFFFAOYSA-N
XLogP3.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide (CID 23723723) is N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide is CSCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide?
The InChIKey is MFZXHFVOLBZWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-12-7-8-14(9-13(12)2)21-17-6-4-5-16(15(17)10-19-21)20-18(22)11-23-3/h7-10,16H,4-6,11H2,1-3H3,(H,20,22).
What are the key properties of N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide?
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide has a molecular weight of 329.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 23723723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).