(2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine

C22H29Cl2N3S — CID 142542249

IUPAC(2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine
SMILESC=C(Sc1cccc(Cl)c1Cl)/C(CN)=N\C(=C/C)N1CCC2(CCCC2)CC1
InChIInChI=1S/C22H29Cl2N3S/c1-3-20(27-13-11-22(12-14-27)9-4-5-10-22)26-18(15-25)16(2)28-19-8-6-7-17(23)21(19)24/h3,6-8H,2,4-5,9-15,25H2,1H3/b20-3+,26-18-
InChIKeyRJMIVSVXUNACDJ-MMNACDABSA-N
MW438.47 g/mol
LogP6.52
Rot. Bonds6

About (2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine

(2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine (PubChem CID 142542249) has the molecular formula C22H29Cl2N3S and a molecular weight of 438.47 g/mol. Its IUPAC name is (2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine.

Molecular Properties

Compound Name(2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine
PubChem CID142542249
Molecular FormulaC22H29Cl2N3S
Molecular Weight438.47 g/mol
Exact Mass437.15
IUPAC Name(2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine
SMILESC=C(Sc1cccc(Cl)c1Cl)/C(CN)=N\C(=C/C)N1CCC2(CCCC2)CC1
InChIInChI=1S/C22H29Cl2N3S/c1-3-20(27-13-11-22(12-14-27)9-4-5-10-22)26-18(15-25)16(2)28-19-8-6-7-17(23)21(19)24/h3,6-8H,2,4-5,9-15,25H2,1H3/b20-3+,26-18-
InChIKeyRJMIVSVXUNACDJ-MMNACDABSA-N
XLogP6.52
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine?
The IUPAC name of (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) is (2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine.
What is the SMILES notation for (2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine?
The canonical SMILES for (2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine is C=C(Sc1cccc(Cl)c1Cl)/C(CN)=N\C(=C/C)N1CCC2(CCCC2)CC1.
What is the InChIKey of (2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine?
The InChIKey is RJMIVSVXUNACDJ-MMNACDABSA-N. The full InChI is InChI=1S/C22H29Cl2N3S/c1-3-20(27-13-11-22(12-14-27)9-4-5-10-22)26-18(15-25)16(2)28-19-8-6-7-17(23)21(19)24/h3,6-8H,2,4-5,9-15,25H2,1H3/b20-3+,26-18-.
What are the key properties of (2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine?
(2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine has a molecular weight of 438.47 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(Z)-1-(8-azaspiro[4.5]decan-8-yl)prop-1-enyl]imino-3-(2,3-dichlorophenyl)sulfanylbut-3-en-1-amine is sourced from PubChem (CID 142542249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).