N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine

C18H25NS — CID 114377929

IUPACN-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine
SMILESCCCNCc1sc2cc3c(cc2c1C(C)C)CCC3
InChIInChI=1S/C18H25NS/c1-4-8-19-11-17-18(12(2)3)15-9-13-6-5-7-14(13)10-16(15)20-17/h9-10,12,19H,4-8,11H2,1-3H3
InChIKeyGJEYSENFVRNVOZ-UHFFFAOYSA-N
MW287.47 g/mol
LogP5.01
Rot. Bonds5

About N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine

N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine (PubChem CID 114377929) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine
PubChem CID114377929
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC NameN-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine
SMILESCCCNCc1sc2cc3c(cc2c1C(C)C)CCC3
InChIInChI=1S/C18H25NS/c1-4-8-19-11-17-18(12(2)3)15-9-13-6-5-7-14(13)10-16(15)20-17/h9-10,12,19H,4-8,11H2,1-3H3
InChIKeyGJEYSENFVRNVOZ-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(5,6-dimethyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114378165
N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378133
N-(2,3-dihydro-1H-inden-5-ylmethyl)propan-1-amine
CID 43163737
N-[(3-methyl-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)methyl]propan-1-amine
CID 81049200
N-[(5-fluoro-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114378033
N-[[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558683
3-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-N-propylpropan-1-amine
CID 62459278
N-[(5-tert-butyl-3-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 114377863
N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378235
N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 81049120
N-[(5,6-dimethyl-3-propyl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 114378175
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(propylamino)propan-2-ol
CID 43166218

Frequently Asked Questions

What is the IUPAC name of N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine (CID 114377929) is N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine is CCCNCc1sc2cc3c(cc2c1C(C)C)CCC3.
What is the InChIKey of N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine?
The InChIKey is GJEYSENFVRNVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-4-8-19-11-17-18(12(2)3)15-9-13-6-5-7-14(13)10-16(15)20-17/h9-10,12,19H,4-8,11H2,1-3H3.
What are the key properties of N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine?
N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine has a molecular weight of 287.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propan-2-yl-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114377929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).