1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea

C14H12FN3O2S — CID 19687353

IUPAC1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12FN3O2S/c1-9-3-2-4-11(7-9)16-14(21)17-12-6-5-10(15)8-13(12)18(19)20/h2-8H,1H3,(H2,16,17,21)
InChIKeyVTVCVNKWJQDRKS-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.85
Rot. Bonds3

About 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea

1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea (PubChem CID 19687353) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea
PubChem CID19687353
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12FN3O2S/c1-9-3-2-4-11(7-9)16-14(21)17-12-6-5-10(15)8-13(12)18(19)20/h2-8H,1H3,(H2,16,17,21)
InChIKeyVTVCVNKWJQDRKS-UHFFFAOYSA-N
XLogP3.85
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea
CID 19687362
1-(4-methyl-2-nitrophenyl)-3-naphthalen-1-ylthiourea
CID 17380362
1-(4-fluoro-2-nitrophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19687409
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 3928113
1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 17255314
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687520
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 7438408
1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077
1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679914

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea (CID 19687353) is 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea?
The InChIKey is VTVCVNKWJQDRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-9-3-2-4-11(7-9)16-14(21)17-12-6-5-10(15)8-13(12)18(19)20/h2-8H,1H3,(H2,16,17,21).
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea?
1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea has a molecular weight of 305.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 19687353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).