N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline

C21H23NS2 — CID 130441176

IUPACN-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline
SMILESCC1=C(C)C(S(C)(C)Nc2ccccc2)c2c1sc1ccccc21
InChIInChI=1S/C21H23NS2/c1-14-15(2)21(24(3,4)22-16-10-6-5-7-11-16)19-17-12-8-9-13-18(17)23-20(14)19/h5-13,21-22H,1-4H3
InChIKeyKYKQVFJSADACRS-UHFFFAOYSA-N
MW353.56 g/mol
LogP6.84
Rot. Bonds3

About N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline

N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline (PubChem CID 130441176) has the molecular formula C21H23NS2 and a molecular weight of 353.56 g/mol. Its IUPAC name is N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline.

Molecular Properties

Compound NameN-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline
PubChem CID130441176
Molecular FormulaC21H23NS2
Molecular Weight353.56 g/mol
Exact Mass353.13
IUPAC NameN-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline
SMILESCC1=C(C)C(S(C)(C)Nc2ccccc2)c2c1sc1ccccc21
InChIInChI=1S/C21H23NS2/c1-14-15(2)21(24(3,4)22-16-10-6-5-7-11-16)19-17-12-8-9-13-18(17)23-20(14)19/h5-13,21-22H,1-4H3
InChIKeyKYKQVFJSADACRS-UHFFFAOYSA-N
XLogP6.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.56
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-propylsilane
CID 169279362
(1R)-1-phenyl-1,2-dihydrocyclopenta[b][1]benzothiol-3-one
CID 134970084
3-methylsulfanyl-2-phenyl-1-benzothiophene
CID 15572646
chloro-(1,2-dimethyl-3H-indeno[5,4-b][1]benzothiol-3-yl)-dimethyl-λ4-sulfane
CID 139387802
bis(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
CID 169279341
N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-methyl-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-λ4-sulfanyl]-2-methylpropan-2-amine
CID 155151167
bis(dibenzothiophene);ethane
CID 143921746
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
chloro-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilane
CID 142744406
9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene
CID 122386522
2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene
CID 134837415
4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene
CID 115418076

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline?
The IUPAC name of N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline (CID 130441176) is N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline.
What is the SMILES notation for N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline?
The canonical SMILES for N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline is CC1=C(C)C(S(C)(C)Nc2ccccc2)c2c1sc1ccccc21.
What is the InChIKey of N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline?
The InChIKey is KYKQVFJSADACRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS2/c1-14-15(2)21(24(3,4)22-16-10-6-5-7-11-16)19-17-12-8-9-13-18(17)23-20(14)19/h5-13,21-22H,1-4H3.
What are the key properties of N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline?
N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline has a molecular weight of 353.56 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethyl-λ4-sulfanyl]aniline is sourced from PubChem (CID 130441176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).