2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

C15H19N3OS — CID 671603

IUPAC2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(N=CN2CCOCC2)sc2c1CCCCC2
InChIInChI=1S/C15H19N3OS/c16-10-13-12-4-2-1-3-5-14(12)20-15(13)17-11-18-6-8-19-9-7-18/h11H,1-9H2
InChIKeyXCFKEYDXZQLRIS-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.88
Rot. Bonds2

About 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (PubChem CID 671603) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
PubChem CID671603
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(N=CN2CCOCC2)sc2c1CCCCC2
InChIInChI=1S/C15H19N3OS/c16-10-13-12-4-2-1-3-5-14(12)20-15(13)17-11-18-6-8-19-9-7-18/h11H,1-9H2
InChIKeyXCFKEYDXZQLRIS-UHFFFAOYSA-N
XLogP2.88
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
2-(1-benzothiophen-2-ylmethylideneamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 757878
2-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135707659
2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2244469
2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097186
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1274791
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-morpholin-4-ylacetamide
CID 705201
2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 171354147
2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126171324
2-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135501455
2-[(4-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5056041
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (CID 671603) is 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is N#Cc1c(N=CN2CCOCC2)sc2c1CCCCC2.
What is the InChIKey of 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The InChIKey is XCFKEYDXZQLRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c16-10-13-12-4-2-1-3-5-14(12)20-15(13)17-11-18-6-8-19-9-7-18/h11H,1-9H2.
What are the key properties of 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile has a molecular weight of 289.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethylideneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 671603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).