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

C22H29N3S — CID 18316207

IUPAC4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1/N=C1\SC2(CCCC2)CN1C1CCCC1
InChIInChI=1S/C22H29N3S/c1-2-7-18-14-17(15-23)10-11-20(18)24-21-25(19-8-3-4-9-19)16-22(26-21)12-5-6-13-22/h10-11,14,19H,2-9,12-13,16H2,1H3/b24-21-
InChIKeyLSVUMRBTWJPNNJ-FLFQWRMESA-N
MW367.56 g/mol
LogP5.80
Rot. Bonds4

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

4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile (PubChem CID 18316207) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile.

Molecular Properties

Compound Name4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile
PubChem CID18316207
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1/N=C1\SC2(CCCC2)CN1C1CCCC1
InChIInChI=1S/C22H29N3S/c1-2-7-18-14-17(15-23)10-11-20(18)24-21-25(19-8-3-4-9-19)16-22(26-21)12-5-6-13-22/h10-11,14,19H,2-9,12-13,16H2,1H3/b24-21-
InChIKeyLSVUMRBTWJPNNJ-FLFQWRMESA-N
XLogP5.80
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.80
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-methylbenzonitrile
CID 22951324
4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
CID 57072426
3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile
CID 142007050
4-(methylamino)-3-propylbenzonitrile
CID 145178968
4-cycloheptyl-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117007047
4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
CID 142007031
4-ethoxy-3-propylbenzonitrile
CID 142917142
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
1-cyclohexyl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117007237
3-[[(5E)-3-cyclohexyl-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
CID 142860563

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile?
The IUPAC name of 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile (CID 18316207) is 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile.
What is the SMILES notation for 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile?
The canonical SMILES for 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile is CCCc1cc(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-propylbenzonitrile?
The InChIKey is LSVUMRBTWJPNNJ-FLFQWRMESA-N. The full InChI is InChI=1S/C22H29N3S/c1-2-7-18-14-17(15-23)10-11-20(18)24-21-25(19-8-3-4-9-19)16-22(26-21)12-5-6-13-22/h10-11,14,19H,2-9,12-13,16H2,1H3/b24-21-.
What are the key properties of 4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile?
4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile has a molecular weight of 367.56 g/mol, XLogP of 5.80, 4 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-propylbenzonitrile is sourced from PubChem (CID 18316207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).