1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea

C14H12ClFN4O3S2 — CID 9468643

IUPAC1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
SMILESNS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccccc2F)ccc1Cl
InChIInChI=1S/C14H12ClFN4O3S2/c15-9-6-5-8(7-12(9)25(17,22)23)13(21)19-20-14(24)18-11-4-2-1-3-10(11)16/h1-7H,(H,19,21)(H2,17,22,23)(H2,18,20,24)
InChIKeyJLDITBPJGRGLSV-UHFFFAOYSA-N
MW402.86 g/mol
LogP1.76
Rot. Bonds3

About 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea

1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea (PubChem CID 9468643) has the molecular formula C14H12ClFN4O3S2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
PubChem CID9468643
Molecular FormulaC14H12ClFN4O3S2
Molecular Weight402.86 g/mol
Exact Mass402.00
IUPAC Name1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
SMILESNS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccccc2F)ccc1Cl
InChIInChI=1S/C14H12ClFN4O3S2/c15-9-6-5-8(7-12(9)25(17,22)23)13(21)19-20-14(24)18-11-4-2-1-3-10(11)16/h1-7H,(H,19,21)(H2,17,22,23)(H2,18,20,24)
InChIKeyJLDITBPJGRGLSV-UHFFFAOYSA-N
XLogP1.76
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 51.76
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-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea (CID 9468643) is 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea is NS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccccc2F)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea?
The InChIKey is JLDITBPJGRGLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O3S2/c15-9-6-5-8(7-12(9)25(17,22)23)13(21)19-20-14(24)18-11-4-2-1-3-10(11)16/h1-7H,(H,19,21)(H2,17,22,23)(H2,18,20,24).
What are the key properties of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea?
1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea has a molecular weight of 402.86 g/mol, XLogP of 1.76, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9468643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).