1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea

C11H10N4O3S — CID 19686943

IUPAC1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea
SMILESCc1cc(NC(=S)Nc2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H10N4O3S/c1-7-5-10(14-18-7)13-11(19)12-8-3-2-4-9(6-8)15(16)17/h2-6H,1H3,(H2,12,13,14,19)
InChIKeyVEULIZXQFXYUDY-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.70
Rot. Bonds3

About 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea

1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea (PubChem CID 19686943) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea
PubChem CID19686943
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea
SMILESCc1cc(NC(=S)Nc2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H10N4O3S/c1-7-5-10(14-18-7)13-11(19)12-8-3-2-4-9(6-8)15(16)17/h2-6H,1H3,(H2,12,13,14,19)
InChIKeyVEULIZXQFXYUDY-UHFFFAOYSA-N
XLogP2.70
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)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-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)thiourea
CID 19686076
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea
CID 3520601
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 17483961
1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
CID 17380427
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19318016

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea (CID 19686943) is 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea is Cc1cc(NC(=S)Nc2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea?
The InChIKey is VEULIZXQFXYUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-7-5-10(14-18-7)13-11(19)12-8-3-2-4-9(6-8)15(16)17/h2-6H,1H3,(H2,12,13,14,19).
What are the key properties of 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea?
1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea has a molecular weight of 278.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,2-oxazol-3-yl)-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 19686943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).