1-benzyl-3-[(2-nitrophenyl)methyl]thiourea

C15H15N3O2S — CID 10542327

IUPAC1-benzyl-3-[(2-nitrophenyl)methyl]thiourea
SMILESO=[N+]([O-])c1ccccc1CNC(=S)NCc1ccccc1
InChIInChI=1S/C15H15N3O2S/c19-18(20)14-9-5-4-8-13(14)11-17-15(21)16-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17,21)
InChIKeyVINSXRDWXJGJCA-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.76
Rot. Bonds5

About 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea

1-benzyl-3-[(2-nitrophenyl)methyl]thiourea (PubChem CID 10542327) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(2-nitrophenyl)methyl]thiourea
PubChem CID10542327
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-benzyl-3-[(2-nitrophenyl)methyl]thiourea
SMILESO=[N+]([O-])c1ccccc1CNC(=S)NCc1ccccc1
InChIInChI=1S/C15H15N3O2S/c19-18(20)14-9-5-4-8-13(14)11-17-15(21)16-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17,21)
InChIKeyVINSXRDWXJGJCA-UHFFFAOYSA-N
XLogP2.76
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.76
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-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
N-methyl-N'-(3-methyl-4-nitrophenyl)thiourea
CID 2983176
1-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-dihydro-2H-imidazole-2-thione
CID 4105386
1-(2-Methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea
CID 8620218
Indolinyl[(3-nitrophenyl)amino]methane-1-thione
CID 19686640
((4-Nitrophenyl)amino)((2-phenylethyl)amino)methane-1-thione
CID 4303460
N-(2-methylphenyl)-N'-(3-nitrophenyl)thiourea
CID 977071
N-[2-(4-fluorophenyl)ethyl]-N'-(4-nitrophenyl)thiourea
CID 2957683
Imidazole-2-thiol, 4-(p-nitrophenyl)-
CID 4275980
5-(4-nitrophenyl)-3-phenyl-1H-imidazole-2-thione
CID 4737320
1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-(4-nitrophenyl)ethyl]thiourea
CID 44294157
N-Methyl-2-nitrobenzylamine
CID 409438

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea (CID 10542327) is 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea is O=[N+]([O-])c1ccccc1CNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea?
The InChIKey is VINSXRDWXJGJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-18(20)14-9-5-4-8-13(14)11-17-15(21)16-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17,21).
What are the key properties of 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea?
1-benzyl-3-[(2-nitrophenyl)methyl]thiourea has a molecular weight of 301.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-nitrophenyl)methyl]thiourea is sourced from PubChem (CID 10542327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).