1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea

C17H19N3O3S — CID 46800287

IUPAC1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCC(O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O3S/c1-11-7-12(2)9-14(8-11)19-17(24)18-10-16(21)13-3-5-15(6-4-13)20(22)23/h3-9,16,21H,10H2,1-2H3,(H2,18,19,24)
InChIKeyHXJZXGATCUCGLE-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.23
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea

1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea (PubChem CID 46800287) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
PubChem CID46800287
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCC(O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O3S/c1-11-7-12(2)9-14(8-11)19-17(24)18-10-16(21)13-3-5-15(6-4-13)20(22)23/h3-9,16,21H,10H2,1-2H3,(H2,18,19,24)
InChIKeyHXJZXGATCUCGLE-UHFFFAOYSA-N
XLogP3.23
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.23
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'}

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Related Compounds

1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8625648
1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 23880166
2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 8008670
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687540
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
CID 51716100

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea (CID 46800287) is 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea is Cc1cc(C)cc(NC(=S)NCC(O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea?
The InChIKey is HXJZXGATCUCGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-7-12(2)9-14(8-11)19-17(24)18-10-16(21)13-3-5-15(6-4-13)20(22)23/h3-9,16,21H,10H2,1-2H3,(H2,18,19,24).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea?
1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea has a molecular weight of 345.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea is sourced from PubChem (CID 46800287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).