2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide

C17H17BrN2O2S — CID 173012261

IUPAC2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide
SMILESBr.O=C(O)CSC(=CNc1ccccc1)/C=N/c1ccccc1
InChIInChI=1S/C17H16N2O2S.BrH/c20-17(21)13-22-16(11-18-14-7-3-1-4-8-14)12-19-15-9-5-2-6-10-15;/h1-12,18H,13H2,(H,20,21);1H/b16-11?,19-12+;
InChIKeyJVPIKDFDNMLWOA-CPHNURGISA-N
MW393.31 g/mol
LogP4.74
Rot. Bonds7

About 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide

2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide (PubChem CID 173012261) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide.

Molecular Properties

Compound Name2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide
PubChem CID173012261
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide
SMILESBr.O=C(O)CSC(=CNc1ccccc1)/C=N/c1ccccc1
InChIInChI=1S/C17H16N2O2S.BrH/c20-17(21)13-22-16(11-18-14-7-3-1-4-8-14)12-19-15-9-5-2-6-10-15;/h1-12,18H,13H2,(H,20,21);1H/b16-11?,19-12+;
InChIKeyJVPIKDFDNMLWOA-CPHNURGISA-N
XLogP4.74
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid
CID 87428131
N-(2-chloro-3-phenyliminoprop-1-enyl)aniline;hydrochloride
CID 53413729
1-anilino-3-phenyliminopropan-2-one
CID 91514500
sodium;(Z)-2-bromo-N,4-diphenylbut-2-en-1-imine;oxido formate;2-[(Z)-4-phenyl-1-phenyliminobut-2-en-2-yl]sulfanylacetic acid;2-sulfanylacetic acid;dibromide
CID 158081732
5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride
CID 139802092
4-ethoxy-N-[3-(4-ethoxyphenyl)imino-2-phenylprop-1-enyl]aniline
CID 3537929
(Z)-3-hydroxy-N-phenyl-2-(phenyliminomethyl)but-2-enamide
CID 135427204
(E)-1-anilino-2-methylpent-1-en-3-one
CID 102121591
2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid
CID 15648119
(E)-3-anilino-1,2-diphenylprop-2-en-1-one
CID 6292138
(E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid
CID 88884137
2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane
CID 143224779

Frequently Asked Questions

What is the IUPAC name of 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide?
The IUPAC name of 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide (CID 173012261) is 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide.
What is the SMILES notation for 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide?
The canonical SMILES for 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide is Br.O=C(O)CSC(=CNc1ccccc1)/C=N/c1ccccc1.
What is the InChIKey of 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide?
The InChIKey is JVPIKDFDNMLWOA-CPHNURGISA-N. The full InChI is InChI=1S/C17H16N2O2S.BrH/c20-17(21)13-22-16(11-18-14-7-3-1-4-8-14)12-19-15-9-5-2-6-10-15;/h1-12,18H,13H2,(H,20,21);1H/b16-11?,19-12+;.
What are the key properties of 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide?
2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide has a molecular weight of 393.31 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-anilino-3-phenyliminoprop-1-en-2-yl)sulfanylacetic acid;hydrobromide is sourced from PubChem (CID 173012261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).