1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea

C15H14ClFN4O3S2 — CID 2210659

IUPAC1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NNC(=O)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C15H14ClFN4O3S2/c16-12-2-1-3-13(17)11(12)8-14(22)20-21-15(25)19-9-4-6-10(7-5-9)26(18,23)24/h1-7H,8H2,(H,20,22)(H2,18,23,24)(H2,19,21,25)
InChIKeyJTRBKNSCZWPRNF-UHFFFAOYSA-N
MW416.89 g/mol
LogP1.69
Rot. Bonds4

About 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea

1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2210659) has the molecular formula C15H14ClFN4O3S2 and a molecular weight of 416.89 g/mol. Its IUPAC name is 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea
PubChem CID2210659
Molecular FormulaC15H14ClFN4O3S2
Molecular Weight416.89 g/mol
Exact Mass416.02
IUPAC Name1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NNC(=O)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C15H14ClFN4O3S2/c16-12-2-1-3-13(17)11(12)8-14(22)20-21-15(25)19-9-4-6-10(7-5-9)26(18,23)24/h1-7H,8H2,(H,20,22)(H2,18,23,24)(H2,19,21,25)
InChIKeyJTRBKNSCZWPRNF-UHFFFAOYSA-N
XLogP1.69
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 51.69
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

1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-ethylthiourea
CID 7964165
2-(2-chloro-6-fluorophenyl)-N-(4-hydroxyphenyl)acetamide
CID 28831544
2-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)acetamide
CID 9413330
N'-acetyl-2-(2-chloro-6-fluorophenyl)acetohydrazide
CID 30905798
2-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 9165979
2-(2-chloro-6-fluorophenyl)-N-(4-methylphenyl)acetamide
CID 2112014
2-(2-chloro-6-fluorophenyl)-N-[4-(chloromethyl)phenyl]acetamide
CID 114299939
2-(2-chloro-6-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7962141
N'-[2-(2-chloro-6-fluorophenyl)acetyl]benzohydrazide
CID 4811592
2-(2-chloro-6-fluorophenyl)-N-[4-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 35332134
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
3-[(2,6-dichlorophenyl)methylsulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 34502642

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea (CID 2210659) is 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)NNC(=O)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is JTRBKNSCZWPRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O3S2/c16-12-2-1-3-13(17)11(12)8-14(22)20-21-15(25)19-9-4-6-10(7-5-9)26(18,23)24/h1-7H,8H2,(H,20,22)(H2,18,23,24)(H2,19,21,25).
What are the key properties of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea?
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 416.89 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2210659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).