1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea

C16H17N3O2S — CID 8620218

IUPAC1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-12-7-8-14(19(20)21)11-15(12)18-16(22)17-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,17,18,22)
InChIKeyROSRZAXWFNDWBQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.43
Rot. Bonds5

About 1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea

1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea (PubChem CID 8620218) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea
PubChem CID8620218
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-12-7-8-14(19(20)21)11-15(12)18-16(22)17-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,17,18,22)
InChIKeyROSRZAXWFNDWBQ-UHFFFAOYSA-N
XLogP3.43
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.43
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-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea (CID 8620218) is 1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea is Cc1ccc([N+](=O)[O-])cc1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is ROSRZAXWFNDWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-12-7-8-14(19(20)21)11-15(12)18-16(22)17-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,17,18,22).
What are the key properties of 1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea?
1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 315.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8620218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).