[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate

C16H18N3O2S+ — CID 135733566

IUPAC[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@@H](C)C(=O)ON=C(N)c2ccc[nH+]c2)cc1
InChIInChI=1S/C16H17N3O2S/c1-11-5-7-14(8-6-11)22-12(2)16(20)21-19-15(17)13-4-3-9-18-10-13/h3-10,12H,1-2H3,(H2,17,19)/p+1/t12-/m0/s1
InChIKeyLWLFNXMAXGJWKI-LBPRGKRZSA-O
MW316.41 g/mol
LogP2.15
Rot. Bonds5

About [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate

[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate (PubChem CID 135733566) has the molecular formula C16H18N3O2S+ and a molecular weight of 316.41 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate
PubChem CID135733566
Molecular FormulaC16H18N3O2S+
Molecular Weight316.41 g/mol
Exact Mass316.11
IUPAC Name[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@@H](C)C(=O)ON=C(N)c2ccc[nH+]c2)cc1
InChIInChI=1S/C16H17N3O2S/c1-11-5-7-14(8-6-11)22-12(2)16(20)21-19-15(17)13-4-3-9-18-10-13/h3-10,12H,1-2H3,(H2,17,19)/p+1/t12-/m0/s1
InChIKeyLWLFNXMAXGJWKI-LBPRGKRZSA-O
XLogP2.15
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate
CID 2976528
[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 135525945
[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate
CID 135443993
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8913571
2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid
CID 82045199
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625
(2R)-2-hydroxy-3-(4-methylphenyl)sulfanylbutanamide
CID 131851094
ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
CID 123647314
2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43413028
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994935
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994932

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate (CID 135733566) is [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(S[C@@H](C)C(=O)ON=C(N)c2ccc[nH+]c2)cc1.
What is the InChIKey of [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is LWLFNXMAXGJWKI-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H17N3O2S/c1-11-5-7-14(8-6-11)22-12(2)16(20)21-19-15(17)13-4-3-9-18-10-13/h3-10,12H,1-2H3,(H2,17,19)/p+1/t12-/m0/s1.
What are the key properties of [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 316.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 135733566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).