1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine

C14H19NOS — CID 114992840

IUPAC1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine
SMILESCCCNC1CS(=O)c2cc3c(cc21)CCC3
InChIInChI=1S/C14H19NOS/c1-2-6-15-13-9-17(16)14-8-11-5-3-4-10(11)7-12(13)14/h7-8,13,15H,2-6,9H2,1H3
InChIKeyMCPHYSHBLHKHMA-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.34
Rot. Bonds3

About 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine

1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine (PubChem CID 114992840) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine.

Molecular Properties

Compound Name1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine
PubChem CID114992840
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine
SMILESCCCNC1CS(=O)c2cc3c(cc21)CCC3
InChIInChI=1S/C14H19NOS/c1-2-6-15-13-9-17(16)14-8-11-5-3-4-10(11)7-12(13)14/h7-8,13,15H,2-6,9H2,1H3
InChIKeyMCPHYSHBLHKHMA-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-5,6-difluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine
CID 82234885
3,3-dimethyl-N-propyl-2,5,6,7-tetrahydro-1H-s-indacen-1-amine
CID 115483148
2-methyl-N-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]thiochromen-4-amine
CID 43538985
2,2-dimethyl-N-propyl-4,6,7,8-tetrahydro-3H-cyclopenta[g]chromen-4-amine
CID 64697481
7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
CID 61288709
7-methoxy-1-oxo-N-propyl-2,3-dihydro-1-benzothiophen-3-amine
CID 82238176
2-ethyl-N-methyl-1-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine
CID 64663254
7-methyl-6-oxo-N-propyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
CID 115478782
3-ethyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63512839
6-(4-methoxybutoxy)-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 104647002
7-cyclohexyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63512491
N-ethyl-8-methyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[g]naphthalen-5-amine
CID 113319273

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine?
The IUPAC name of 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine (CID 114992840) is 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine.
What is the SMILES notation for 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine?
The canonical SMILES for 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine is CCCNC1CS(=O)c2cc3c(cc21)CCC3.
What is the InChIKey of 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine?
The InChIKey is MCPHYSHBLHKHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-6-15-13-9-17(16)14-8-11-5-3-4-10(11)7-12(13)14/h7-8,13,15H,2-6,9H2,1H3.
What are the key properties of 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine?
1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine has a molecular weight of 249.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-propyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzothiol-3-amine is sourced from PubChem (CID 114992840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).