3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile

C15H17N3S — CID 136747075

IUPAC3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile
SMILESN#Cc1cccc(C/N=C2/NC3CCCC3CS2)c1
InChIInChI=1S/C15H17N3S/c16-8-11-3-1-4-12(7-11)9-17-15-18-14-6-2-5-13(14)10-19-15/h1,3-4,7,13-14H,2,5-6,9-10H2,(H,17,18)
InChIKeyWZCLTXIJWAENTG-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.92
Rot. Bonds2

About 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile

3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile (PubChem CID 136747075) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile
PubChem CID136747075
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile
SMILESN#Cc1cccc(C/N=C2/NC3CCCC3CS2)c1
InChIInChI=1S/C15H17N3S/c16-8-11-3-1-4-12(7-11)9-17-15-18-14-6-2-5-13(14)10-19-15/h1,3-4,7,13-14H,2,5-6,9-10H2,(H,17,18)
InChIKeyWZCLTXIJWAENTG-UHFFFAOYSA-N
XLogP2.92
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile?
The IUPAC name of 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile (CID 136747075) is 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile?
The canonical SMILES for 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile is N#Cc1cccc(C/N=C2/NC3CCCC3CS2)c1.
What is the InChIKey of 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile?
The InChIKey is WZCLTXIJWAENTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c16-8-11-3-1-4-12(7-11)9-17-15-18-14-6-2-5-13(14)10-19-15/h1,3-4,7,13-14H,2,5-6,9-10H2,(H,17,18).
What are the key properties of 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile?
3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile has a molecular weight of 271.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile is sourced from PubChem (CID 136747075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).