(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate

C15H15N3O2S — CID 3061392

IUPAC(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
SMILESCSc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C15H15N3O2S/c1-21-13-8-6-12(7-9-13)20-14(19)10-2-4-11(5-3-10)18-15(16)17/h2-9H,1H3,(H4,16,17,18)
InChIKeyRGQPLKQCJHXIQP-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.53
Rot. Bonds4

About (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate

(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate (PubChem CID 3061392) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
PubChem CID3061392
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
SMILESCSc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C15H15N3O2S/c1-21-13-8-6-12(7-9-13)20-14(19)10-2-4-11(5-3-10)18-15(16)17/h2-9H,1H3,(H4,16,17,18)
InChIKeyRGQPLKQCJHXIQP-UHFFFAOYSA-N
XLogP2.53
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 23037498
methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575431
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
CID 155107273
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-[ethyl(methyl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575328
[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 10549475
[4-[ethyl(propan-2-yl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575364

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate?
The IUPAC name of (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate (CID 3061392) is (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate is CSc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate?
The InChIKey is RGQPLKQCJHXIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-21-13-8-6-12(7-9-13)20-14(19)10-2-4-11(5-3-10)18-15(16)17/h2-9H,1H3,(H4,16,17,18).
What are the key properties of (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate?
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate has a molecular weight of 301.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 3061392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).