4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol

C15H20N4O2S — CID 144503984

IUPAC4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol
SMILESCCS.NN(c1ccccc1)N(N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H14N4O2.C2H6S/c14-16(11-4-2-1-3-5-11)17(15)12-8-6-10(7-9-12)13(18)19;1-2-3/h1-9H,14-15H2,(H,18,19);3H,2H2,1H3
InChIKeyUMYVBXFAOSZXQA-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.30
Rot. Bonds4

About 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol

4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol (PubChem CID 144503984) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol.

Molecular Properties

Compound Name4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol
PubChem CID144503984
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol
SMILESCCS.NN(c1ccccc1)N(N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H14N4O2.C2H6S/c14-16(11-4-2-1-3-5-11)17(15)12-8-6-10(7-9-12)13(18)19;1-2-3/h1-9H,14-15H2,(H,18,19);3H,2H2,1H3
InChIKeyUMYVBXFAOSZXQA-UHFFFAOYSA-N
XLogP2.30
TPSA95.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-(N-acetylanilino)benzoic acid
CID 138332806
4-[[4-(N-phenylanilino)phenyl]methyl]benzoic acid
CID 175081010
4-(dimethylamino)benzoic acid;2-ethylbenzoic acid
CID 159516213
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone
CID 159806188
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
4-(N-(4-sulfamoylphenyl)anilino)benzoic acid
CID 174477700
benzoic acid;methanamine
CID 158244769
benzoic acid;N-methyl-N-phenylaniline
CID 158055475

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol?
The IUPAC name of 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol (CID 144503984) is 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol.
What is the SMILES notation for 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol?
The canonical SMILES for 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol is CCS.NN(c1ccccc1)N(N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol?
The InChIKey is UMYVBXFAOSZXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2.C2H6S/c14-16(11-4-2-1-3-5-11)17(15)12-8-6-10(7-9-12)13(18)19;1-2-3/h1-9H,14-15H2,(H,18,19);3H,2H2,1H3.
What are the key properties of 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol?
4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol has a molecular weight of 320.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol is sourced from PubChem (CID 144503984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).