methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate

C18H23N3OS — CID 143117397

IUPACmethyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate
SMILESC=C(/N=C(\SC)c1cc(C)c2ccc(OC)cc2n1)NC(C)C
InChIInChI=1S/C18H23N3OS/c1-11(2)19-13(4)20-18(23-6)17-9-12(3)15-8-7-14(22-5)10-16(15)21-17/h7-11,19H,4H2,1-3,5-6H3/b20-18-
InChIKeyKCCLXKPVHCCMOA-ZZEZOPTASA-N
MW329.47 g/mol
LogP4.13
Rot. Bonds5

About methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate

methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate (PubChem CID 143117397) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate.

Molecular Properties

Compound Namemethyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate
PubChem CID143117397
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Namemethyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate
SMILESC=C(/N=C(\SC)c1cc(C)c2ccc(OC)cc2n1)NC(C)C
InChIInChI=1S/C18H23N3OS/c1-11(2)19-13(4)20-18(23-6)17-9-12(3)15-8-7-14(22-5)10-16(15)21-17/h7-11,19H,4H2,1-3,5-6H3/b20-18-
InChIKeyKCCLXKPVHCCMOA-ZZEZOPTASA-N
XLogP4.13
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate?
The IUPAC name of methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate (CID 143117397) is methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate.
What is the SMILES notation for methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate?
The canonical SMILES for methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate is C=C(/N=C(\SC)c1cc(C)c2ccc(OC)cc2n1)NC(C)C.
What is the InChIKey of methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate?
The InChIKey is KCCLXKPVHCCMOA-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H23N3OS/c1-11(2)19-13(4)20-18(23-6)17-9-12(3)15-8-7-14(22-5)10-16(15)21-17/h7-11,19H,4H2,1-3,5-6H3/b20-18-.
What are the key properties of methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate?
methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate has a molecular weight of 329.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-7-methoxy-4-methyl-N-[1-(propan-2-ylamino)ethenyl]quinoline-2-carboximidothioate is sourced from PubChem (CID 143117397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).