6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine

C20H27N3S — CID 45189678

IUPAC6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)C(NC2CCSCC2)C1
InChIInChI=1S/C20H27N3S/c1-20(2)12-18(22-15-8-10-24-11-9-15)17-14-21-23(19(17)13-20)16-6-4-3-5-7-16/h3-7,14-15,18,22H,8-13H2,1-2H3
InChIKeyMBOYYNVSXFWRGH-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.37
Rot. Bonds3

About 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine

6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine (PubChem CID 45189678) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine.

Molecular Properties

Compound Name6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
PubChem CID45189678
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Name6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)C(NC2CCSCC2)C1
InChIInChI=1S/C20H27N3S/c1-20(2)12-18(22-15-8-10-24-11-9-15)17-14-21-23(19(17)13-20)16-6-4-3-5-7-16/h3-7,14-15,18,22H,8-13H2,1-2H3
InChIKeyMBOYYNVSXFWRGH-UHFFFAOYSA-N
XLogP4.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine?
The IUPAC name of 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine (CID 45189678) is 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine.
What is the SMILES notation for 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine?
The canonical SMILES for 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine is CC1(C)Cc2c(cnn2-c2ccccc2)C(NC2CCSCC2)C1.
What is the InChIKey of 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine?
The InChIKey is MBOYYNVSXFWRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c1-20(2)12-18(22-15-8-10-24-11-9-15)17-14-21-23(19(17)13-20)16-6-4-3-5-7-16/h3-7,14-15,18,22H,8-13H2,1-2H3.
What are the key properties of 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine?
6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine has a molecular weight of 341.52 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-phenyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine is sourced from PubChem (CID 45189678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).