3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine

C18H22Cl2N2S — CID 142542257

IUPAC3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine
SMILESC=C(Sc1cccc(Cl)c1Cl)/C(C)=N/C(=C\C)C1CCCCN1
InChIInChI=1S/C18H22Cl2N2S/c1-4-15(16-9-5-6-11-21-16)22-12(2)13(3)23-17-10-7-8-14(19)18(17)20/h4,7-8,10,16,21H,3,5-6,9,11H2,1-2H3/b15-4-,22-12+
InChIKeyFYDASCBHMMVURB-ZXEHQQNQSA-N
MW369.36 g/mol
LogP6.11
Rot. Bonds5

About 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine

3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine (PubChem CID 142542257) has the molecular formula C18H22Cl2N2S and a molecular weight of 369.36 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine
PubChem CID142542257
Molecular FormulaC18H22Cl2N2S
Molecular Weight369.36 g/mol
Exact Mass368.09
IUPAC Name3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine
SMILESC=C(Sc1cccc(Cl)c1Cl)/C(C)=N/C(=C\C)C1CCCCN1
InChIInChI=1S/C18H22Cl2N2S/c1-4-15(16-9-5-6-11-21-16)22-12(2)13(3)23-17-10-7-8-14(19)18(17)20/h4,7-8,10,16,21H,3,5-6,9,11H2,1-2H3/b15-4-,22-12+
InChIKeyFYDASCBHMMVURB-ZXEHQQNQSA-N
XLogP6.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.36
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]but-3-en-2-imine;ethane
CID 142542266
2-(2,3-dichlorophenyl)-1-pyrrolidin-2-ylethanone
CID 107311274
N-(2,3-dichlorophenyl)azepane-2-carboxamide
CID 64563193
(2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine
CID 142542249
N-[(1S)-1-(2-chlorophenyl)ethyl]piperidine-2-carboxamide
CID 81378547
(2S)-N-[3-chloro-2-(dimethylamino)phenyl]piperidine-2-carboxamide
CID 93265591
2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one
CID 165468082
(2R)-N-(3-chloro-2-fluorophenyl)piperidine-2-carboxamide
CID 28969312
(2R)-N-[1-(2-chlorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 103794027
N-[(2,3-dichlorophenyl)methyl]-2-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106605408
N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide
CID 81371968
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119287866

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine?
The IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine (CID 142542257) is 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine.
What is the SMILES notation for 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine?
The canonical SMILES for 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine is C=C(Sc1cccc(Cl)c1Cl)/C(C)=N/C(=C\C)C1CCCCN1.
What is the InChIKey of 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine?
The InChIKey is FYDASCBHMMVURB-ZXEHQQNQSA-N. The full InChI is InChI=1S/C18H22Cl2N2S/c1-4-15(16-9-5-6-11-21-16)22-12(2)13(3)23-17-10-7-8-14(19)18(17)20/h4,7-8,10,16,21H,3,5-6,9,11H2,1-2H3/b15-4-,22-12+.
What are the key properties of 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine?
3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine has a molecular weight of 369.36 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)sulfanyl-N-[(Z)-1-piperidin-2-ylprop-1-enyl]but-3-en-2-imine is sourced from PubChem (CID 142542257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).