4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile

C20H25N3S — CID 22951324

IUPAC4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1/N=C1\SC2(CCCC2)CN1C1CCCC1
InChIInChI=1S/C20H25N3S/c1-15-12-16(13-21)8-9-18(15)22-19-23(17-6-2-3-7-17)14-20(24-19)10-4-5-11-20/h8-9,12,17H,2-7,10-11,14H2,1H3/b22-19-
InChIKeyIMZXGDYRKFZYHZ-QOCHGBHMSA-N
MW339.51 g/mol
LogP5.16
Rot. Bonds2

About 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile

4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile (PubChem CID 22951324) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile
PubChem CID22951324
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1/N=C1\SC2(CCCC2)CN1C1CCCC1
InChIInChI=1S/C20H25N3S/c1-15-12-16(13-21)8-9-18(15)22-19-23(17-6-2-3-7-17)14-20(24-19)10-4-5-11-20/h8-9,12,17H,2-7,10-11,14H2,1H3/b22-19-
InChIKeyIMZXGDYRKFZYHZ-QOCHGBHMSA-N
XLogP5.16
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile
CID 18316207
4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile
CID 59113046
3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
CID 93392703
4-[(2R)-3-cyclohexyl-2-methyl-2H-imidazol-1-yl]-3-methylbenzonitrile
CID 118441229
4-cyclopentyloxy-3-methylbenzonitrile
CID 60929177
3-[(2R)-3-cyclopentyl-2-methyl-2H-benzimidazol-1-yl]-4-methylbenzonitrile
CID 118441246
4-cycloheptyl-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117007047
4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 61235396
4-(2,3-dimethylpiperidin-1-yl)-3-methylbenzonitrile
CID 55040279
3-methyl-4-[methyl-(2-methylcyclohexyl)amino]benzonitrile
CID 55194796
1-cyclohexyl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117007237
4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817599

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile (CID 22951324) is 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1/N=C1\SC2(CCCC2)CN1C1CCCC1.
What is the InChIKey of 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile?
The InChIKey is IMZXGDYRKFZYHZ-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H25N3S/c1-15-12-16(13-21)8-9-18(15)22-19-23(17-6-2-3-7-17)14-20(24-19)10-4-5-11-20/h8-9,12,17H,2-7,10-11,14H2,1H3/b22-19-.
What are the key properties of 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile?
4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile has a molecular weight of 339.51 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-methylbenzonitrile is sourced from PubChem (CID 22951324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).