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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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).