1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C17H13FN6O4S2 — CID 19687409

IUPAC1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESO=[N+]([O-])c1cc(F)ccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C17H13FN6O4S2/c18-11-2-7-14(15(10-11)24(25)26)22-17(29)21-12-3-5-13(6-4-12)30(27,28)23-16-19-8-1-9-20-16/h1-10H,(H,19,20,23)(H2,21,22,29)
InChIKeyRYNQBNBGOGKUTM-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.13
Rot. Bonds6

About 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 19687409) has the molecular formula C17H13FN6O4S2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID19687409
Molecular FormulaC17H13FN6O4S2
Molecular Weight448.46 g/mol
Exact Mass448.04
IUPAC Name1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESO=[N+]([O-])c1cc(F)ccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C17H13FN6O4S2/c18-11-2-7-14(15(10-11)24(25)26)22-17(29)21-12-3-5-13(6-4-12)30(27,28)23-16-19-8-1-9-20-16/h1-10H,(H,19,20,23)(H2,21,22,29)
InChIKeyRYNQBNBGOGKUTM-UHFFFAOYSA-N
XLogP3.13
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-nitrophenyl)-3-(4-methoxyphenyl)thiourea
CID 19687360
1-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(2-nitrophenyl)thiourea
CID 25041264
1-(2,4-difluorophenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237672
1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea
CID 19687353
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
4-[(4-fluorophenyl)sulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 1164234
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
3-fluoro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2521510
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2207623
1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2211393

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 19687409) is 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is O=[N+]([O-])c1cc(F)ccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is RYNQBNBGOGKUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O4S2/c18-11-2-7-14(15(10-11)24(25)26)22-17(29)21-12-3-5-13(6-4-12)30(27,28)23-16-19-8-1-9-20-16/h1-10H,(H,19,20,23)(H2,21,22,29).
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 448.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 19687409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).