1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea

C14H14FN3O2S2 — CID 2725313

IUPAC1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
SMILESCc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(F)c2)cc1
InChIInChI=1S/C14H14FN3O2S2/c1-10-5-7-13(8-6-10)22(19,20)18-17-14(21)16-12-4-2-3-11(15)9-12/h2-9,18H,1H3,(H2,16,17,21)
InChIKeyKKYPHGMKGKKYLD-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.31
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea

1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea (PubChem CID 2725313) has the molecular formula C14H14FN3O2S2 and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
PubChem CID2725313
Molecular FormulaC14H14FN3O2S2
Molecular Weight339.42 g/mol
Exact Mass339.05
IUPAC Name1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
SMILESCc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(F)c2)cc1
InChIInChI=1S/C14H14FN3O2S2/c1-10-5-7-13(8-6-10)22(19,20)18-17-14(21)16-12-4-2-3-11(15)9-12/h2-9,18H,1H3,(H2,16,17,21)
InChIKeyKKYPHGMKGKKYLD-UHFFFAOYSA-N
XLogP2.31
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-Phenyl-3-(p-toluenesulfonyl)urea
CID 847415
Urea, 1-phenyl-2-thio-3-(p-tolylsulfonyl)-
CID 726363
1-Phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 747569
3-[(2,3,4,5,6-Pentafluorophenyl)amino]-1-(4-sulfamoylphenyl)thiourea
CID 11441308
1-[(4-Methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710602
N-(2,3-dimethylphenyl)-2-[(4-methylphenyl)sulfonyl]hydrazinecarbothioamide
CID 978146
2-[(2,4-dimethylphenyl)sulfonyl]-N-(2-fluorophenyl)hydrazinecarboxamide
CID 24818675
4-ethyl-N-(phenylcarbamothioyl)benzenesulfonamide
CID 955775
[(3,4-difluorophenyl)amino]-N-[(4-methylphenyl)sulfonyl]carboxamide
CID 3140522
2-[(4-methylphenyl)sulfonyl]-N-phenylhydrazinecarbothioamide
CID 736888
1-(2-Fluoro-5-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 753426
4-[(3-Phenyl-thioureido)-methyl]-benzenesulfonamide
CID 2882281

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea (CID 2725313) is 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea is Cc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(F)c2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
The InChIKey is KKYPHGMKGKKYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S2/c1-10-5-7-13(8-6-10)22(19,20)18-17-14(21)16-12-4-2-3-11(15)9-12/h2-9,18H,1H3,(H2,16,17,21).
What are the key properties of 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea has a molecular weight of 339.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea is sourced from PubChem (CID 2725313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).