1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea

C17H19N3O2S — CID 23819141

IUPAC1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea
SMILESCc1cc(NC(=S)NCCc2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H19N3O2S/c1-12-10-15(16(20(21)22)11-13(12)2)19-17(23)18-9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,23)
InChIKeyUFOLFVNPVSOWHA-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.74
Rot. Bonds5

About 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea

1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea (PubChem CID 23819141) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea
PubChem CID23819141
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea
SMILESCc1cc(NC(=S)NCCc2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H19N3O2S/c1-12-10-15(16(20(21)22)11-13(12)2)19-17(23)18-9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,23)
InChIKeyUFOLFVNPVSOWHA-UHFFFAOYSA-N
XLogP3.74
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.74
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-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
1-(2-nitroanilino)-3-(2-phenylethyl)thiourea
CID 5239078
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4929909
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
1-(2-tert-butylphenyl)-3-(2-phenylethyl)thiourea
CID 7939289
1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 7943124
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea (CID 23819141) is 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea is Cc1cc(NC(=S)NCCc2ccccc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is UFOLFVNPVSOWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-10-15(16(20(21)22)11-13(12)2)19-17(23)18-9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea?
1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 329.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 23819141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).