4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid

C12H15N3O3S — CID 135909465

IUPAC4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid
SMILESO=C(O)CCCNC(=S)N/N=C/c1ccccc1O
InChIInChI=1S/C12H15N3O3S/c16-10-5-2-1-4-9(10)8-14-15-12(19)13-7-3-6-11(17)18/h1-2,4-5,8,16H,3,6-7H2,(H,17,18)(H2,13,15,19)/b14-8+
InChIKeyUSSFSAIUVNDJOD-RIYZIHGNSA-N
MW281.34 g/mol
LogP1.05
Rot. Bonds6

About 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid

4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid (PubChem CID 135909465) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid
PubChem CID135909465
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid
SMILESO=C(O)CCCNC(=S)N/N=C/c1ccccc1O
InChIInChI=1S/C12H15N3O3S/c16-10-5-2-1-4-9(10)8-14-15-12(19)13-7-3-6-11(17)18/h1-2,4-5,8,16H,3,6-7H2,(H,17,18)(H2,13,15,19)/b14-8+
InChIKeyUSSFSAIUVNDJOD-RIYZIHGNSA-N
XLogP1.05
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447
4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid
CID 135589791
1-tert-butyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135452607
2-Hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135502775
4-hydroxybenzaldehyde N-allylthiosemicarbazone
CID 135459009
1-Tert-butyl-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 2742159
3-Hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 7728672
3-Allyl-2-hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135842025
N-(2,5-dihydroxybenzylidene)-thiosemicarbazone
CID 162678580

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid?
The IUPAC name of 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid (CID 135909465) is 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid.
What is the SMILES notation for 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid?
The canonical SMILES for 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid is O=C(O)CCCNC(=S)N/N=C/c1ccccc1O.
What is the InChIKey of 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid?
The InChIKey is USSFSAIUVNDJOD-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-10-5-2-1-4-9(10)8-14-15-12(19)13-7-3-6-11(17)18/h1-2,4-5,8,16H,3,6-7H2,(H,17,18)(H2,13,15,19)/b14-8+.
What are the key properties of 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid?
4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid has a molecular weight of 281.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid is sourced from PubChem (CID 135909465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).