1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea

C14H12FN3O2S — CID 2897464

IUPAC1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C14H12FN3O2S/c15-11-3-1-10(2-4-11)9-16-14(21)17-12-5-7-13(8-6-12)18(19)20/h1-8H,9H2,(H2,16,17,21)
InChIKeyNBNZOXAWELZBHE-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.22
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea (PubChem CID 2897464) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea
PubChem CID2897464
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C14H12FN3O2S/c15-11-3-1-10(2-4-11)9-16-14(21)17-12-5-7-13(8-6-12)18(19)20/h1-8H,9H2,(H2,16,17,21)
InChIKeyNBNZOXAWELZBHE-UHFFFAOYSA-N
XLogP3.22
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.22
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

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
1-(4-Aminophenyl)-4-phenyl-1H-imidazole-2-thiol
CID 853539
1-Benzyl-3-phenyl-2-thiourea
CID 668300
N-benzyl-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 823179
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-benzyl-4-nitroaniline
CID 84342
4-fluoro-2-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 791676
1-(4-Fluorobenzyl)-3-(2-fluorophenyl)thiourea
CID 882708
N-(2-Methoxyethyl)-N'-(2-methyl-4-nitrophenyl)thiourea
CID 2954909
N-(2-fluorobenzyl)-N'-(4-nitrophenyl)urea
CID 2955413
N-methyl-N'-(3-methyl-4-nitrophenyl)thiourea
CID 2983176
3-(2-fluorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 4105386

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea (CID 2897464) is 1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is NBNZOXAWELZBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-11-3-1-10(2-4-11)9-16-14(21)17-12-5-7-13(8-6-12)18(19)20/h1-8H,9H2,(H2,16,17,21).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 305.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 2897464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).