1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea

C20H17FN4O3S2 — CID 24644154

IUPAC1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN4O3S2/c21-15-8-10-17(11-9-15)25-30(27,28)18-12-6-14(7-13-18)19(26)23-24-20(29)22-16-4-2-1-3-5-16/h1-13,25H,(H,23,26)(H2,22,24,29)
InChIKeyUMFGPCMPHBIZCB-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.26
Rot. Bonds5

About 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea

1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea (PubChem CID 24644154) has the molecular formula C20H17FN4O3S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea
PubChem CID24644154
Molecular FormulaC20H17FN4O3S2
Molecular Weight444.51 g/mol
Exact Mass444.07
IUPAC Name1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN4O3S2/c21-15-8-10-17(11-9-15)25-30(27,28)18-12-6-14(7-13-18)19(26)23-24-20(29)22-16-4-2-1-3-5-16/h1-13,25H,(H,23,26)(H2,22,24,29)
InChIKeyUMFGPCMPHBIZCB-UHFFFAOYSA-N
XLogP3.26
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-({[4-(adamantan-1-yl)phenyl]carbamoyl}amino)-4-sulfamoylbenzamide
CID 11317320
N-{[(4-phenylphenyl)carbamoyl]amino}-4-sulfamoylbenzamide
CID 11407223
N-{[(4-acetylphenyl)carbamoyl]amino}-4-sulfamoylbenzamide
CID 11463026
4-{[(benzoylamino)carbothioyl]amino}-N-methyl-N-phenylbenzenesulfonamide
CID 1226740
1-[(3-Morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylthiourea
CID 2327066
1-(4-Benzylphenyl)-3-[(4-sulfamoylbenzoyl)amino]urea
CID 11774586
N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-4-methylbenzenesulfonamide
CID 127038350
N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
CID 2569643
N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
CID 2124918
3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23102421
2-Benzoyl-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 832901
4-(dipropylsulfamoyl)-N-[(4-fluorophenyl)carbamothioyl]benzamide
CID 2731790

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea (CID 24644154) is 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea?
The InChIKey is UMFGPCMPHBIZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S2/c21-15-8-10-17(11-9-15)25-30(27,28)18-12-6-14(7-13-18)19(26)23-24-20(29)22-16-4-2-1-3-5-16/h1-13,25H,(H,23,26)(H2,22,24,29).
What are the key properties of 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea?
1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea has a molecular weight of 444.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-phenylthiourea is sourced from PubChem (CID 24644154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).