1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea

C13H10FN3O2S — CID 832896

IUPAC1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C13H10FN3O2S/c14-9-4-6-10(7-5-9)15-13(20)16-11-2-1-3-12(8-11)17(18)19/h1-8H,(H2,15,16,20)
InChIKeyMCIYKWVHANMVDA-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.54
Rot. Bonds3

About 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea

1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea (PubChem CID 832896) has the molecular formula C13H10FN3O2S and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
PubChem CID832896
Molecular FormulaC13H10FN3O2S
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC Name1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C13H10FN3O2S/c14-9-4-6-10(7-5-9)15-13(20)16-11-2-1-3-12(8-11)17(18)19/h1-8H,(H2,15,16,20)
InChIKeyMCIYKWVHANMVDA-UHFFFAOYSA-N
XLogP3.54
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.54
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-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 26561688
1-(4-fluoroanilino)-3-(3-nitrophenyl)urea
CID 51223381
1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
CID 17380427
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
CID 168953653
4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide
CID 9411044
1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea
CID 19686943
1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687520
1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 2725401
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea (CID 832896) is 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea is O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea?
The InChIKey is MCIYKWVHANMVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S/c14-9-4-6-10(7-5-9)15-13(20)16-11-2-1-3-12(8-11)17(18)19/h1-8H,(H2,15,16,20).
What are the key properties of 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea?
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea has a molecular weight of 291.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 832896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).