dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium

C18H27N6O3S+ — CID 9095028

IUPACdimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium
SMILESCC(C)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(=S)NCCC[NH+](C)C
InChIInChI=1S/C18H26N6O3S/c1-13(2)23(18(28)19-10-5-11-22(3)4)12-16-20-21-17(27-16)14-6-8-15(9-7-14)24(25)26/h6-9,13H,5,10-12H2,1-4H3,(H,19,28)/p+1
InChIKeyQCFBPOHBMOEAHJ-UHFFFAOYSA-O
MW407.52 g/mol
LogP1.26
Rot. Bonds9

About dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium

dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium (PubChem CID 9095028) has the molecular formula C18H27N6O3S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium
PubChem CID9095028
Molecular FormulaC18H27N6O3S+
Molecular Weight407.52 g/mol
Exact Mass407.19
IUPAC Namedimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium
SMILESCC(C)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(=S)NCCC[NH+](C)C
InChIInChI=1S/C18H26N6O3S/c1-13(2)23(18(28)19-10-5-11-22(3)4)12-16-20-21-17(27-16)14-6-8-15(9-7-14)24(25)26/h6-9,13H,5,10-12H2,1-4H3,(H,19,28)/p+1
InChIKeyQCFBPOHBMOEAHJ-UHFFFAOYSA-O
XLogP1.26
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2-methoxyethyl)-1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-ylthiourea
CID 9094997
1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea
CID 9094876
2-amino-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 134144171
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965180
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 30012375
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
4-methoxy-3-nitro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 26071614
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 55358667
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 34721938
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323817

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium (CID 9095028) is dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium is CC(C)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(=S)NCCC[NH+](C)C.
What is the InChIKey of dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium?
The InChIKey is QCFBPOHBMOEAHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N6O3S/c1-13(2)23(18(28)19-10-5-11-22(3)4)12-16-20-21-17(27-16)14-6-8-15(9-7-14)24(25)26/h6-9,13H,5,10-12H2,1-4H3,(H,19,28)/p+1.
What are the key properties of dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium?
dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium has a molecular weight of 407.52 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium is sourced from PubChem (CID 9095028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).