(Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal

C17H18N4OS — CID 143017471

IUPAC(Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal
SMILES[H]/N=C(\CS/C(=C(\N)C=O)c1cccnc1)c1cccc(C)c1N
InChIInChI=1S/C17H18N4OS/c1-11-4-2-6-13(16(11)20)15(19)10-23-17(14(18)9-22)12-5-3-7-21-8-12/h2-9,19H,10,18,20H2,1H3/b17-14-,19-15+
InChIKeyLHSKFJXHLICSPX-UTCJTNOOSA-N
MW326.43 g/mol
LogP2.60
Rot. Bonds6

About (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal

(Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal (PubChem CID 143017471) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal.

Molecular Properties

Compound Name(Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal
PubChem CID143017471
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name(Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal
SMILES[H]/N=C(\CS/C(=C(\N)C=O)c1cccnc1)c1cccc(C)c1N
InChIInChI=1S/C17H18N4OS/c1-11-4-2-6-13(16(11)20)15(19)10-23-17(14(18)9-22)12-5-3-7-21-8-12/h2-9,19H,10,18,20H2,1H3/b17-14-,19-15+
InChIKeyLHSKFJXHLICSPX-UTCJTNOOSA-N
XLogP2.60
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal with MolForge

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Related Compounds

2-(2-amino-3-methylbenzenecarboximidoyl)-5-pyridin-3-yl-1,3-thiazole-4-carbaldehyde
CID 143017474
1-pyridin-3-ylpentan-1-imine
CID 19790330
2-oxo-2-pyridin-3-ylethanimidamide;hydrochloride
CID 141168429
propyl pyridine-3-carboximidate
CID 11819373
(3,4-dimethylphenyl)-pyridin-3-ylmethanimine
CID 22299343
3-imino-N-[(3R)-1-methylpyrrolidin-3-yl]-3-pyridin-3-ylpropanamide
CID 143564697
(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
CID 118504147
2-(pyridine-3-carboximidoyl)phenol
CID 168995056
2-(pyridine-3-carboximidoyl)propanedinitrile
CID 7062251
2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one
CID 174924357
N-[2-[(2-methylbenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 2985921
[3-methyl-2-(trifluoromethyl)phenyl]-pyridin-3-ylmethanone
CID 134621971

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal?
The IUPAC name of (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal (CID 143017471) is (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal.
What is the SMILES notation for (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal?
The canonical SMILES for (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal is [H]/N=C(\CS/C(=C(\N)C=O)c1cccnc1)c1cccc(C)c1N.
What is the InChIKey of (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal?
The InChIKey is LHSKFJXHLICSPX-UTCJTNOOSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-4-2-6-13(16(11)20)15(19)10-23-17(14(18)9-22)12-5-3-7-21-8-12/h2-9,19H,10,18,20H2,1H3/b17-14-,19-15+.
What are the key properties of (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal?
(Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal has a molecular weight of 326.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal is sourced from PubChem (CID 143017471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).