aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid

C31H38N6O10S2 — CID 172949495

IUPACaminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=S)N/N=C/c1cc(CCC(=O)O)ccc1O.NNC(N)=S.O=C(O)CCc1ccc(O)cc1.O=Cc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C11H13N3O3S.C10H10O4.C9H10O3.CH5N3S/c12-11(18)14-13-6-8-5-7(1-3-9(8)15)2-4-10(16)17;11-6-8-5-7(1-3-9(8)12)2-4-10(13)14;10-8-4-1-7(2-5-8)3-6-9(11)12;2-1(5)4-3/h1,3,5-6,15H,2,4H2,(H,16,17)(H3,12,14,18);1,3,5-6,12H,2,4H2,(H,13,14);1-2,4-5,10H,3,6H2,(H,11,12);3H2,(H3,2,4,5)/b13-6+;;;
InChIKeyDHQXDOMGLWVMAA-AXBSKEMNSA-N
MW718.81 g/mol
LogP1.90
Rot. Bonds12

About aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid

aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid (PubChem CID 172949495) has the molecular formula C31H38N6O10S2 and a molecular weight of 718.81 g/mol. Its IUPAC name is aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Nameaminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid
PubChem CID172949495
Molecular FormulaC31H38N6O10S2
Molecular Weight718.81 g/mol
Exact Mass718.21
IUPAC Nameaminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=S)N/N=C/c1cc(CCC(=O)O)ccc1O.NNC(N)=S.O=C(O)CCc1ccc(O)cc1.O=Cc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C11H13N3O3S.C10H10O4.C9H10O3.CH5N3S/c12-11(18)14-13-6-8-5-7(1-3-9(8)15)2-4-10(16)17;11-6-8-5-7(1-3-9(8)12)2-4-10(13)14;10-8-4-1-7(2-5-8)3-6-9(11)12;2-1(5)4-3/h1,3,5-6,15H,2,4H2,(H,16,17)(H3,12,14,18);1,3,5-6,12H,2,4H2,(H,13,14);1-2,4-5,10H,3,6H2,(H,11,12);3H2,(H3,2,4,5)/b13-6+;;;
InChIKeyDHQXDOMGLWVMAA-AXBSKEMNSA-N
XLogP1.90
TPSA304.14 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 51.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid (CID 172949495) is aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid is NC(=S)N/N=C/c1cc(CCC(=O)O)ccc1O.NNC(N)=S.O=C(O)CCc1ccc(O)cc1.O=Cc1cc(CCC(=O)O)ccc1O.
What is the InChIKey of aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is DHQXDOMGLWVMAA-AXBSKEMNSA-N. The full InChI is InChI=1S/C11H13N3O3S.C10H10O4.C9H10O3.CH5N3S/c12-11(18)14-13-6-8-5-7(1-3-9(8)15)2-4-10(16)17;11-6-8-5-7(1-3-9(8)12)2-4-10(13)14;10-8-4-1-7(2-5-8)3-6-9(11)12;2-1(5)4-3/h1,3,5-6,15H,2,4H2,(H,16,17)(H3,12,14,18);1,3,5-6,12H,2,4H2,(H,13,14);1-2,4-5,10H,3,6H2,(H,11,12);3H2,(H3,2,4,5)/b13-6+;;;.
What are the key properties of aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid?
aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 718.81 g/mol, XLogP of 1.90, 12 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;3-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxyphenyl]propanoic acid;3-(3-formyl-4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 172949495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).