4-anilino-3-formyl-4-sulfanylbutanehydrazide

C11H15N3O2S — CID 174556107

IUPAC4-anilino-3-formyl-4-sulfanylbutanehydrazide
SMILESNNC(=O)CC(C=O)C(S)Nc1ccccc1
InChIInChI=1S/C11H15N3O2S/c12-14-10(16)6-8(7-15)11(17)13-9-4-2-1-3-5-9/h1-5,7-8,11,13,17H,6,12H2,(H,14,16)
InChIKeyVBKKVRXORFNLKQ-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.55
Rot. Bonds6

About 4-anilino-3-formyl-4-sulfanylbutanehydrazide

4-anilino-3-formyl-4-sulfanylbutanehydrazide (PubChem CID 174556107) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-anilino-3-formyl-4-sulfanylbutanehydrazide.

Molecular Properties

Compound Name4-anilino-3-formyl-4-sulfanylbutanehydrazide
PubChem CID174556107
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name4-anilino-3-formyl-4-sulfanylbutanehydrazide
SMILESNNC(=O)CC(C=O)C(S)Nc1ccccc1
InChIInChI=1S/C11H15N3O2S/c12-14-10(16)6-8(7-15)11(17)13-9-4-2-1-3-5-9/h1-5,7-8,11,13,17H,6,12H2,(H,14,16)
InChIKeyVBKKVRXORFNLKQ-UHFFFAOYSA-N
XLogP0.55
TPSA84.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea
CID 174556090
1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea
CID 174556097
[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid
CID 174541612
3-phenylsulfanylbutanehydrazide
CID 63582257
(2S)-2-anilino-5-hydroxy-4-oxopentanoic acid
CID 71062761
3-acetyl-5-oxo-4-phenylhexanehydrazide
CID 70548759
(3S)-3-(furan-2-yl)-3-phenylpropanehydrazide
CID 42535403
benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate
CID 174782020
2-phenylsulfanylacetohydrazide
CID 7037418
2-anilino-4-oxobutanoic acid
CID 154361840
2-anilino-3-sulfanylpropanoic acid
CID 87519071
3-amino-3-anilinopropanal
CID 57291252

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-formyl-4-sulfanylbutanehydrazide?
The IUPAC name of 4-anilino-3-formyl-4-sulfanylbutanehydrazide (CID 174556107) is 4-anilino-3-formyl-4-sulfanylbutanehydrazide.
What is the SMILES notation for 4-anilino-3-formyl-4-sulfanylbutanehydrazide?
The canonical SMILES for 4-anilino-3-formyl-4-sulfanylbutanehydrazide is NNC(=O)CC(C=O)C(S)Nc1ccccc1.
What is the InChIKey of 4-anilino-3-formyl-4-sulfanylbutanehydrazide?
The InChIKey is VBKKVRXORFNLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c12-14-10(16)6-8(7-15)11(17)13-9-4-2-1-3-5-9/h1-5,7-8,11,13,17H,6,12H2,(H,14,16).
What are the key properties of 4-anilino-3-formyl-4-sulfanylbutanehydrazide?
4-anilino-3-formyl-4-sulfanylbutanehydrazide has a molecular weight of 253.33 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-formyl-4-sulfanylbutanehydrazide is sourced from PubChem (CID 174556107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).