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

C15H15N3O2S — CID 2333121

IUPAC1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C15H15N3O2S/c19-18(20)14-8-4-7-13(11-14)17-15(21)16-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,16,17,21)
InChIKeyBKTLPRDPOOMNNI-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.12
Rot. Bonds5

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

1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea (PubChem CID 2333121) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea
PubChem CID2333121
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C15H15N3O2S/c19-18(20)14-8-4-7-13(11-14)17-15(21)16-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,16,17,21)
InChIKeyBKTLPRDPOOMNNI-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea (CID 2333121) is 1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea is O=[N+]([O-])c1cccc(NC(=S)NCCc2ccccc2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is BKTLPRDPOOMNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-18(20)14-8-4-7-13(11-14)17-15(21)16-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,16,17,21).
What are the key properties of 1-(3-nitrophenyl)-3-(2-phenylethyl)thiourea?
1-(3-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-(3-nitrophenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2333121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).