1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea

C15H13FN4O3S — CID 9469568

IUPAC1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN4O3S/c1-9-8-10(2-7-13(9)20(22)23)14(21)18-19-15(24)17-12-5-3-11(16)4-6-12/h2-8H,1H3,(H,18,21)(H2,17,19,24)
InChIKeyNODKJFGMPDRPDR-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.67
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea

1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea (PubChem CID 9469568) has the molecular formula C15H13FN4O3S and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
PubChem CID9469568
Molecular FormulaC15H13FN4O3S
Molecular Weight348.36 g/mol
Exact Mass348.07
IUPAC Name1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN4O3S/c1-9-8-10(2-7-13(9)20(22)23)14(21)18-19-15(24)17-12-5-3-11(16)4-6-12/h2-8H,1H3,(H,18,21)(H2,17,19,24)
InChIKeyNODKJFGMPDRPDR-UHFFFAOYSA-N
XLogP2.67
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8001046
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
1-(4-fluorophenyl)-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
CID 9085389
N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide
CID 2796576
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
N'-(4-bromobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 4811360
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea (CID 9469568) is 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea is Cc1cc(C(=O)NNC(=S)Nc2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea?
The InChIKey is NODKJFGMPDRPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3S/c1-9-8-10(2-7-13(9)20(22)23)14(21)18-19-15(24)17-12-5-3-11(16)4-6-12/h2-8H,1H3,(H,18,21)(H2,17,19,24).
What are the key properties of 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea?
1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea has a molecular weight of 348.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 9469568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).