1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea

C16H17N3O3S — CID 23880166

IUPAC1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3S/c1-11-4-2-3-5-14(11)18-16(23)17-10-15(20)12-6-8-13(9-7-12)19(21)22/h2-9,15,20H,10H2,1H3,(H2,17,18,23)
InChIKeyMGJGXBPIIWCYJL-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.92
Rot. Bonds5

About 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea

1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea (PubChem CID 23880166) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
PubChem CID23880166
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3S/c1-11-4-2-3-5-14(11)18-16(23)17-10-15(20)12-6-8-13(9-7-12)19(21)22/h2-9,15,20H,10H2,1H3,(H2,17,18,23)
InChIKeyMGJGXBPIIWCYJL-UHFFFAOYSA-N
XLogP2.92
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8625648
1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 46800287
1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 4160327
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023
1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 7028878
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
2-benzyl-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 31617514
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 40819511
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 8008670

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea (CID 23880166) is 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea?
The InChIKey is MGJGXBPIIWCYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11-4-2-3-5-14(11)18-16(23)17-10-15(20)12-6-8-13(9-7-12)19(21)22/h2-9,15,20H,10H2,1H3,(H2,17,18,23).
What are the key properties of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea?
1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea has a molecular weight of 331.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 23880166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).