4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid

C18H21N3O2S — CID 8619344

IUPAC4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid
SMILESCCc1cccc(CC)c1NC(=S)NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-12-6-5-7-13(4-2)16(12)19-18(24)21-20-15-10-8-14(9-11-15)17(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)(H2,19,21,24)
InChIKeyVHGYMMLLOBSZCG-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.82
Rot. Bonds6

About 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid

4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid (PubChem CID 8619344) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid
PubChem CID8619344
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid
SMILESCCc1cccc(CC)c1NC(=S)NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-12-6-5-7-13(4-2)16(12)19-18(24)21-20-15-10-8-14(9-11-15)17(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)(H2,19,21,24)
InChIKeyVHGYMMLLOBSZCG-UHFFFAOYSA-N
XLogP3.82
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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

4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide
CID 3004250
4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid
CID 8655317
4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106804
4-[2-(4-ethylphenyl)hydrazinyl]benzoic acid
CID 175195414
N-(4-acetylphenyl)-N'-(2,6-diethylphenyl)oxamide
CID 108511377
3-amino-N-(2,6-diethylphenyl)-3-sulfanylidenepropanamide
CID 28942377
1-amino-3-[2-(aminomethyl)-6-ethylphenyl]thiourea
CID 174777276
N-[(2,6-diethylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 110191073
1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
CID 3582035
N-(4-anilinophenyl)-N'-(2,6-diethylphenyl)oxamide
CID 108511452
1-(2,6-diethylphenyl)-2-phenylhydrazine
CID 19899251
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid (CID 8619344) is 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid is CCc1cccc(CC)c1NC(=S)NNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid?
The InChIKey is VHGYMMLLOBSZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-12-6-5-7-13(4-2)16(12)19-18(24)21-20-15-10-8-14(9-11-15)17(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)(H2,19,21,24).
What are the key properties of 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid?
4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid has a molecular weight of 343.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,6-diethylphenyl)carbamothioyl]hydrazinyl]benzoic acid is sourced from PubChem (CID 8619344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).