1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine

C20H26FN3S — CID 45218893

IUPAC1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC2CCSCC2)C1
InChIInChI=1S/C20H26FN3S/c1-20(2)11-18(23-15-6-8-25-9-7-15)17-13-22-24(19(17)12-20)16-5-3-4-14(21)10-16/h3-5,10,13,15,18,23H,6-9,11-12H2,1-2H3
InChIKeySYVFYLPDGXJQRD-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.51
Rot. Bonds3

About 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine

1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine (PubChem CID 45218893) has the molecular formula C20H26FN3S and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
PubChem CID45218893
Molecular FormulaC20H26FN3S
Molecular Weight359.51 g/mol
Exact Mass359.18
IUPAC Name1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC2CCSCC2)C1
InChIInChI=1S/C20H26FN3S/c1-20(2)11-18(23-15-6-8-25-9-7-15)17-13-22-24(19(17)12-20)16-5-3-4-14(21)10-16/h3-5,10,13,15,18,23H,6-9,11-12H2,1-2H3
InChIKeySYVFYLPDGXJQRD-UHFFFAOYSA-N
XLogP4.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine?
The IUPAC name of 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine (CID 45218893) is 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine.
What is the SMILES notation for 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine?
The canonical SMILES for 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine is CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC2CCSCC2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine?
The InChIKey is SYVFYLPDGXJQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3S/c1-20(2)11-18(23-15-6-8-25-9-7-15)17-13-22-24(19(17)12-20)16-5-3-4-14(21)10-16/h3-5,10,13,15,18,23H,6-9,11-12H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine?
1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine has a molecular weight of 359.51 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine is sourced from PubChem (CID 45218893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).