N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine

C24H28FNS2 — CID 139355473

IUPACN-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine
SMILESCC1=C(C)C(S(C)(NC(C)(C)C)c2ccc(F)cc2)c2sc3ccccc3c21
InChIInChI=1S/C24H28FNS2/c1-15-16(2)23(22-21(15)19-9-7-8-10-20(19)27-22)28(6,26-24(3,4)5)18-13-11-17(25)12-14-18/h7-14,23,26H,1-6H3
InChIKeyRILVAPXKRLBINW-UHFFFAOYSA-N
MW413.63 g/mol
LogP7.69
Rot. Bonds3

About N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine

N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine (PubChem CID 139355473) has the molecular formula C24H28FNS2 and a molecular weight of 413.63 g/mol. Its IUPAC name is N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine
PubChem CID139355473
Molecular FormulaC24H28FNS2
Molecular Weight413.63 g/mol
Exact Mass413.16
IUPAC NameN-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine
SMILESCC1=C(C)C(S(C)(NC(C)(C)C)c2ccc(F)cc2)c2sc3ccccc3c21
InChIInChI=1S/C24H28FNS2/c1-15-16(2)23(22-21(15)19-9-7-8-10-20(19)27-22)28(6,26-24(3,4)5)18-13-11-17(25)12-14-18/h7-14,23,26H,1-6H3
InChIKeyRILVAPXKRLBINW-UHFFFAOYSA-N
XLogP7.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine (CID 139355473) is N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine is CC1=C(C)C(S(C)(NC(C)(C)C)c2ccc(F)cc2)c2sc3ccccc3c21.
What is the InChIKey of N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine?
The InChIKey is RILVAPXKRLBINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNS2/c1-15-16(2)23(22-21(15)19-9-7-8-10-20(19)27-22)28(6,26-24(3,4)5)18-13-11-17(25)12-14-18/h7-14,23,26H,1-6H3.
What are the key properties of N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine?
N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine has a molecular weight of 413.63 g/mol, XLogP of 7.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-λ4-sulfanyl]-2-methylpropan-2-amine is sourced from PubChem (CID 139355473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).