2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine

C23H33NS — CID 144876081

IUPAC2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine
SMILESCC(C)(C)C1=CC2C(Sc3ccc(C(C)(C)C)cc3C2(C)C)C(N)=C1
InChIInChI=1S/C23H33NS/c1-21(2,3)14-9-10-19-16(11-14)23(7,8)17-12-15(22(4,5)6)13-18(24)20(17)25-19/h9-13,17,20H,24H2,1-8H3
InChIKeyAAUFUGWGDGIIJD-UHFFFAOYSA-N
MW355.59 g/mol
LogP6.18
Rot. Bonds

About 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine

2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine (PubChem CID 144876081) has the molecular formula C23H33NS and a molecular weight of 355.59 g/mol. Its IUPAC name is 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine.

Molecular Properties

Compound Name2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine
PubChem CID144876081
Molecular FormulaC23H33NS
Molecular Weight355.59 g/mol
Exact Mass355.23
IUPAC Name2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine
SMILESCC(C)(C)C1=CC2C(Sc3ccc(C(C)(C)C)cc3C2(C)C)C(N)=C1
InChIInChI=1S/C23H33NS/c1-21(2,3)14-9-10-19-16(11-14)23(7,8)17-12-15(22(4,5)6)13-18(24)20(17)25-19/h9-13,17,20H,24H2,1-8H3
InChIKeyAAUFUGWGDGIIJD-UHFFFAOYSA-N
XLogP6.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 162054930
CID 162054930
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CID 90865842
2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene
CID 163910828
1-(2-amino-6-tert-butylnaphthalen-1-yl)-6-tert-butylnaphthalen-2-amine
CID 118283497
1-bromo-6-tert-butyl-3,3-dimethyl-1,2-dihydroindene
CID 79838157
4-(2,7-ditert-butyl-9-methylfluoren-9-yl)butan-1-amine
CID 166931195
1,4,6-tritert-butyl-9,9-dimethylfluorene
CID 168803063
1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 106702424
7-tert-butyl-1-(2,7-ditert-butylnaphthalen-1-yl)-2,2-dimethyl-1H-cyclobuta[a]naphthalene
CID 145441334
1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione
CID 141464384
4-tert-butyl-2-fluoroaniline
CID 10464690
1-(5-tert-butyl-3,3-dimethyl-1,2-dihydroinden-2-yl)ethanone
CID 54331096

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine?
The IUPAC name of 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine (CID 144876081) is 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine.
What is the SMILES notation for 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine?
The canonical SMILES for 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine is CC(C)(C)C1=CC2C(Sc3ccc(C(C)(C)C)cc3C2(C)C)C(N)=C1.
What is the InChIKey of 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine?
The InChIKey is AAUFUGWGDGIIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NS/c1-21(2,3)14-9-10-19-16(11-14)23(7,8)17-12-15(22(4,5)6)13-18(24)20(17)25-19/h9-13,17,20H,24H2,1-8H3.
What are the key properties of 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine?
2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine has a molecular weight of 355.59 g/mol, XLogP of 6.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine is sourced from PubChem (CID 144876081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).