1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea

C15H15N3O2S — CID 4303460

IUPAC1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C15H15N3O2S/c19-18(20)14-8-6-13(7-9-14)17-15(21)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,17,21)
InChIKeyPJOLZDYSBDFJSY-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.12
Rot. Bonds5

About 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea

1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea (PubChem CID 4303460) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea
PubChem CID4303460
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C15H15N3O2S/c19-18(20)14-8-6-13(7-9-14)17-15(21)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,17,21)
InChIKeyPJOLZDYSBDFJSY-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
1-(4-Aminophenyl)-4-phenyl-1H-imidazole-2-thiol
CID 853539
1-Benzyl-3-phenyl-2-thiourea
CID 668300
1-(4-Nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 2878808
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
Urea, 1-allyl-3-(m-nitrophenyl)-2-thio-
CID 3034557
N-benzyl-4-nitroaniline
CID 84342
1-(4-Fluorobenzyl)-3-(2-fluorophenyl)thiourea
CID 882708
1-(4-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
N-(2-Methoxyethyl)-N'-(2-methyl-4-nitrophenyl)thiourea
CID 2954909

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea (CID 4303460) is 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is PJOLZDYSBDFJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-18(20)14-8-6-13(7-9-14)17-15(21)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,17,21).
What are the key properties of 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea?
1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 301.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 4303460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).