(2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid

C12H15N3O2S — CID 135122647

IUPAC(2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid
SMILESCC(C)c1ccccc1N(/N=C/C(=O)O)C(N)=S
InChIInChI=1S/C12H15N3O2S/c1-8(2)9-5-3-4-6-10(9)15(12(13)18)14-7-11(16)17/h3-8H,1-2H3,(H2,13,18)(H,16,17)/b14-7+
InChIKeyNNAOLCKQOZJXBG-VGOFMYFVSA-N
MW265.34 g/mol
LogP1.93
Rot. Bonds4

About (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid

(2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid (PubChem CID 135122647) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid
PubChem CID135122647
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name(2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid
SMILESCC(C)c1ccccc1N(/N=C/C(=O)O)C(N)=S
InChIInChI=1S/C12H15N3O2S/c1-8(2)9-5-3-4-6-10(9)15(12(13)18)14-7-11(16)17/h3-8H,1-2H3,(H2,13,18)(H,16,17)/b14-7+
InChIKeyNNAOLCKQOZJXBG-VGOFMYFVSA-N
XLogP1.93
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide
CID 118898422
3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea
CID 167210771
1,3-diamino-1-(2-propan-2-ylphenyl)urea
CID 174659276
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
3-amino-N-methyl-N-(2-propan-2-ylphenyl)propanamide
CID 28795019
ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
CID 50893699
1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine
CID 175119125
2-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)acetamide
CID 50893600
2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893712
2-(2-propan-2-ylphenyl)acetamide
CID 22163985
2-[chloro(phenyl)hydrazinylidene]acetic acid
CID 54527253
2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-phenylacetamide
CID 30257747

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid?
The IUPAC name of (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid (CID 135122647) is (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid.
What is the SMILES notation for (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid?
The canonical SMILES for (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid is CC(C)c1ccccc1N(/N=C/C(=O)O)C(N)=S.
What is the InChIKey of (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid?
The InChIKey is NNAOLCKQOZJXBG-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8(2)9-5-3-4-6-10(9)15(12(13)18)14-7-11(16)17/h3-8H,1-2H3,(H2,13,18)(H,16,17)/b14-7+.
What are the key properties of (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid?
(2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid has a molecular weight of 265.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[carbamothioyl-(2-propan-2-ylphenyl)hydrazinylidene]acetic acid is sourced from PubChem (CID 135122647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).