3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea

C16H21N5O4S — CID 9094997

IUPAC3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea
SMILESCOCCNC(=S)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(C)C
InChIInChI=1S/C16H21N5O4S/c1-11(2)20(16(26)17-8-9-24-3)10-14-18-19-15(25-14)12-4-6-13(7-5-12)21(22)23/h4-7,11H,8-10H2,1-3H3,(H,17,26)
InChIKeyAXWKGUFOZWUVDK-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.38
Rot. Bonds8

About 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea

3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea (PubChem CID 9094997) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea
PubChem CID9094997
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea
SMILESCOCCNC(=S)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(C)C
InChIInChI=1S/C16H21N5O4S/c1-11(2)20(16(26)17-8-9-24-3)10-14-18-19-15(25-14)12-4-6-13(7-5-12)21(22)23/h4-7,11H,8-10H2,1-3H3,(H,17,26)
InChIKeyAXWKGUFOZWUVDK-UHFFFAOYSA-N
XLogP2.38
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium
CID 9095028
1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea
CID 9094876
N-(2-methoxyethyl)-2-[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]acetamide
CID 55432550
1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-cyclopropyl-3-(2-methoxyethyl)thiourea
CID 9094748
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 34721938
4-methoxy-3-nitro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 26071614
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965180
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323817
2-amino-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 134144171

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea?
The IUPAC name of 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea (CID 9094997) is 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea?
The canonical SMILES for 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea is COCCNC(=S)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(C)C.
What is the InChIKey of 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea?
The InChIKey is AXWKGUFOZWUVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-11(2)20(16(26)17-8-9-24-3)10-14-18-19-15(25-14)12-4-6-13(7-5-12)21(22)23/h4-7,11H,8-10H2,1-3H3,(H,17,26).
What are the key properties of 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea?
3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea has a molecular weight of 379.44 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea is sourced from PubChem (CID 9094997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).