4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine

C18H19NS — CID 154224029

IUPAC4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine
SMILESC1=CC=c2c(ccc3c2=CCS3=C2CCNCC2)C=C1
InChIInChI=1S/C18H19NS/c1-2-4-14-6-7-18-17(16(14)5-3-1)10-13-20(18)15-8-11-19-12-9-15/h1-7,10,19H,8-9,11-13H2
InChIKeyLGPJQAJDEAAABN-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.03
Rot. Bonds

About 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine

4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine (PubChem CID 154224029) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine.

Molecular Properties

Compound Name4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine
PubChem CID154224029
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC Name4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine
SMILESC1=CC=c2c(ccc3c2=CCS3=C2CCNCC2)C=C1
InChIInChI=1S/C18H19NS/c1-2-4-14-6-7-18-17(16(14)5-3-1)10-13-20(18)15-8-11-19-12-9-15/h1-7,10,19H,8-9,11-13H2
InChIKeyLGPJQAJDEAAABN-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-Fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]piperidine
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Piperidinylidenebenzocyclohepta-thiophenone
CID 129702124
4-[(5-methyl-4H-thiopyran-2-yl)methylidene]piperidine
CID 123443076
2-methylidene-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridine
CID 129089016
4-[Cyclohexa-1,5-dien-1-yl(2,3-dihydrothiophen-2-yl)methylidene]piperidine
CID 141793653
3,4-Bis(ethenyl)-1-thia-8-azaspiro[4.5]dec-3-ene
CID 141834193
ethane;spiro[6,7-dihydro-2H-1-benzothiophene-3,4'-piperidine]
CID 142015041
4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
CID 142015385
4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene
CID 142015698
4-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpiperidine
CID 142028573
ethane;4-[(5Z,6E)-2-ethenyl-6-ethylidene-3-[(Z)-prop-1-enyl]-5-prop-2-enylidenethiopyran-4-ylidene]piperidine
CID 143930753
4-[(5Z,6E)-2,3-bis(ethenyl)-5,6-di(ethylidene)thiopyran-4-ylidene]piperidine;ethane
CID 143930755

Frequently Asked Questions

What is the IUPAC name of 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine?
The IUPAC name of 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine (CID 154224029) is 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine.
What is the SMILES notation for 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine?
The canonical SMILES for 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine is C1=CC=c2c(ccc3c2=CCS3=C2CCNCC2)C=C1.
What is the InChIKey of 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine?
The InChIKey is LGPJQAJDEAAABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-2-4-14-6-7-18-17(16(14)5-3-1)10-13-20(18)15-8-11-19-12-9-15/h1-7,10,19H,8-9,11-13H2.
What are the key properties of 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine?
4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine has a molecular weight of 281.42 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-cyclohepta[e][1]benzothiol-3-ylidene)piperidine is sourced from PubChem (CID 154224029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).