1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea

C17H19FN4O3S2 — CID 4850646

IUPAC1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C17H19FN4O3S2/c1-11-3-8-15(12(2)9-11)20-17(26)22-21-16(23)10-19-27(24,25)14-6-4-13(18)5-7-14/h3-9,19H,10H2,1-2H3,(H,21,23)(H2,20,22,26)
InChIKeyAWOZKKPTRWCVRJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.74
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea

1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea (PubChem CID 4850646) has the molecular formula C17H19FN4O3S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea
PubChem CID4850646
Molecular FormulaC17H19FN4O3S2
Molecular Weight410.50 g/mol
Exact Mass410.09
IUPAC Name1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C17H19FN4O3S2/c1-11-3-8-15(12(2)9-11)20-17(26)22-21-16(23)10-19-27(24,25)14-6-4-13(18)5-7-14/h3-9,19H,10H2,1-2H3,(H,21,23)(H2,20,22,26)
InChIKeyAWOZKKPTRWCVRJ-UHFFFAOYSA-N
XLogP1.74
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea (CID 4850646) is 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea is Cc1ccc(NC(=S)NNC(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea?
The InChIKey is AWOZKKPTRWCVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S2/c1-11-3-8-15(12(2)9-11)20-17(26)22-21-16(23)10-19-27(24,25)14-6-4-13(18)5-7-14/h3-9,19H,10H2,1-2H3,(H,21,23)(H2,20,22,26).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea?
1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea has a molecular weight of 410.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]thiourea is sourced from PubChem (CID 4850646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).