N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine

C23H33NS — CID 174100243

IUPACN-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine
SMILESC=CC(C)(C)[C@H](C)Nc1csc2cc3c(cc12)C(C)(C)CCC3(C)C
InChIInChI=1S/C23H33NS/c1-9-21(3,4)15(2)24-19-14-25-20-13-18-17(12-16(19)20)22(5,6)10-11-23(18,7)8/h9,12-15,24H,1,10-11H2,2-8H3/t15-/m0/s1
InChIKeyWDSWMZLHZXKCHC-HNNXBMFYSA-N
MW355.59 g/mol
LogP7.26
Rot. Bonds4

About N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine

N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine (PubChem CID 174100243) has the molecular formula C23H33NS and a molecular weight of 355.59 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine
PubChem CID174100243
Molecular FormulaC23H33NS
Molecular Weight355.59 g/mol
Exact Mass355.23
IUPAC NameN-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine
SMILESC=CC(C)(C)[C@H](C)Nc1csc2cc3c(cc12)C(C)(C)CCC3(C)C
InChIInChI=1S/C23H33NS/c1-9-21(3,4)15(2)24-19-14-25-20-13-18-17(12-16(19)20)22(5,6)10-11-23(18,7)8/h9,12-15,24H,1,10-11H2,2-8H3/t15-/m0/s1
InChIKeyWDSWMZLHZXKCHC-HNNXBMFYSA-N
XLogP7.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine 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

5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydrobenzo[f][1]benzothiol-3-amine
CID 155595926
(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)boronic acid
CID 163300037
N-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)dibenzofuran-1-amine
CID 164708740
7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiole
CID 169030116
5-nitro-N-propan-2-yl-1-benzothiophen-3-amine
CID 121220407
6-(chloromethyl)-1,1,4,4-tetramethyl-7-prop-2-enyl-2,3-dihydronaphthalene
CID 70627056
(Z)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-4,4-dimethylpent-2-en-1-amine
CID 70834312
[3-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-2-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-trimethylphosphanium
CID 129231879
(1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine
CID 167384204
4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 170678790
6-(2,2-dimethylpropyl)-1,1,3,3-tetramethyl-2H-indeno[5,6-b][1]benzothiole
CID 170107737
2-[(5-bromo-1-benzothiophen-3-yl)amino]propanoic acid
CID 69381365

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine?
The IUPAC name of N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine (CID 174100243) is N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine.
What is the SMILES notation for N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine?
The canonical SMILES for N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine is C=CC(C)(C)[C@H](C)Nc1csc2cc3c(cc12)C(C)(C)CCC3(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine?
The InChIKey is WDSWMZLHZXKCHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H33NS/c1-9-21(3,4)15(2)24-19-14-25-20-13-18-17(12-16(19)20)22(5,6)10-11-23(18,7)8/h9,12-15,24H,1,10-11H2,2-8H3/t15-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine?
N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine has a molecular weight of 355.59 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylpent-4-en-2-yl]-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-amine is sourced from PubChem (CID 174100243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).