1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea

C26H21N5O2S2 — CID 155810324

IUPAC1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea
SMILESO=S(=O)(NC(=S)Nc1ccccc1)c1ccc(NNc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C26H21N5O2S2/c32-35(33,31-26(34)27-18-8-2-1-3-9-18)20-16-14-19(15-17-20)29-30-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h1-17,29H,(H,28,30)(H2,27,31,34)
InChIKeyNRQFUNDPVJETME-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.50
Rot. Bonds6

About 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea

1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea (PubChem CID 155810324) has the molecular formula C26H21N5O2S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea
PubChem CID155810324
Molecular FormulaC26H21N5O2S2
Molecular Weight499.62 g/mol
Exact Mass499.11
IUPAC Name1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea
SMILESO=S(=O)(NC(=S)Nc1ccccc1)c1ccc(NNc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C26H21N5O2S2/c32-35(33,31-26(34)27-18-8-2-1-3-9-18)20-16-14-19(15-17-20)29-30-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h1-17,29H,(H,28,30)(H2,27,31,34)
InChIKeyNRQFUNDPVJETME-UHFFFAOYSA-N
XLogP5.50
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)sulfonyl-3-phenylthiourea
CID 955775
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea
CID 3088017
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea
CID 56601076
1-(4-methylsulfonylanilino)-3-phenylthiourea
CID 71897108
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
CID 22921499
4-(acridin-9-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 10550689
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride
CID 173361364
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea
CID 25039561

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea?
The IUPAC name of 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea (CID 155810324) is 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea.
What is the SMILES notation for 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea?
The canonical SMILES for 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea is O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(NNc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea?
The InChIKey is NRQFUNDPVJETME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S2/c32-35(33,31-26(34)27-18-8-2-1-3-9-18)20-16-14-19(15-17-20)29-30-25-21-10-4-6-12-23(21)28-24-13-7-5-11-22(24)25/h1-17,29H,(H,28,30)(H2,27,31,34).
What are the key properties of 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea?
1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea has a molecular weight of 499.62 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea is sourced from PubChem (CID 155810324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).