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

C26H35NS2 — CID 155151167

IUPACN-[(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
SMILESC=C(C)/C=C\C(=C/C)S(C)(NC(C)(C)C)C1C(C)=C(C)c2c1sc1ccccc21
InChIInChI=1S/C26H35NS2/c1-10-20(16-15-17(2)3)29(9,27-26(6,7)8)25-19(5)18(4)23-21-13-11-12-14-22(21)28-24(23)25/h10-16,25,27H,2H2,1,3-9H3/b16-15-,20-10-
InChIKeyKFUIJXJYXHBBFE-BSOOZYMJSA-N
MW425.71 g/mol
LogP8.52
Rot. Bonds5

About 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

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 (PubChem CID 155151167) has the molecular formula C26H35NS2 and a molecular weight of 425.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155151167
Molecular FormulaC26H35NS2
Molecular Weight425.71 g/mol
Exact Mass425.22
IUPAC NameN-[(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
SMILESC=C(C)/C=C\C(=C/C)S(C)(NC(C)(C)C)C1C(C)=C(C)c2c1sc1ccccc21
InChIInChI=1S/C26H35NS2/c1-10-20(16-15-17(2)3)29(9,27-26(6,7)8)25-19(5)18(4)23-21-13-11-12-14-22(21)28-24(23)25/h10-16,25,27H,2H2,1,3-9H3/b16-15-,20-10-
InChIKeyKFUIJXJYXHBBFE-BSOOZYMJSA-N
XLogP8.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Benzo[b]thiophene-3-ethylamine, alpha-methyl-
CID 517826
3-Hexyl-1-benzothiophene
CID 15497922
3-(1-Benzothiophen-3-yl)propan-1-amine
CID 22662949
3-Nonylbenzothiophene
CID 58298038
N-[(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-(4-fluorophenyl)-methyl-lambda4-sulfanyl]-2-methylpropan-2-amine
CID 139355473
N-[(2,3-dimethyl-1H-cyclopenta[b][1]benzothiol-1-yl)-dimethylsilyl]-2-methylpropan-2-amine
CID 140787559
2-(1-Benzothiophen-3-yl)ethanamine;ethane;1-(3-ethyl-1,1,1-trifluoropentan-3-yl)sulfanyl-4-methylcyclohexa-1,3-diene
CID 141983704
2-Methyl-2,3-dihydrobenzothieno[2,3-b]thiophene
CID 12702286
3-Methyl-2-[(prop-2-en-1-yl)sulfanyl]-1-benzothiophene
CID 12702289
Cyclopenten-3-yl 3-methyl-2-benzothienyl sulfide
CID 12828685
1-Methylallyl 3-methyl-2-benzothienyl sulfide
CID 13005636
2-Allylthiomethyl-3-methylbenzothiophen
CID 13814015

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)/C=C\C(=C/C)S(C)(NC(C)(C)C)C1C(C)=C(C)c2c1sc1ccccc21.
What is the InChIKey of 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?
The InChIKey is KFUIJXJYXHBBFE-BSOOZYMJSA-N. The full InChI is InChI=1S/C26H35NS2/c1-10-20(16-15-17(2)3)29(9,27-26(6,7)8)25-19(5)18(4)23-21-13-11-12-14-22(21)28-24(23)25/h10-16,25,27H,2H2,1,3-9H3/b16-15-,20-10-.
What are the key properties of 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?
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 has a molecular weight of 425.71 g/mol, XLogP of 8.52, 5 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)-methyl-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-λ4-sulfanyl]-2-methylpropan-2-amine is sourced from PubChem (CID 155151167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).