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

C16H19N5O3S — CID 9094876

IUPAC1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(C)C
InChIInChI=1S/C16H19N5O3S/c1-4-8-17-16(25)20(11(2)3)10-14-18-19-15(24-14)12-6-5-7-13(9-12)21(22)23/h4-7,9,11H,1,8,10H2,2-3H3,(H,17,25)
InChIKeyHVBVTOHEYZLSCS-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.92
Rot. Bonds7

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

1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea (PubChem CID 9094876) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea
PubChem CID9094876
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(C)C
InChIInChI=1S/C16H19N5O3S/c1-4-8-17-16(25)20(11(2)3)10-14-18-19-15(24-14)12-6-5-7-13(9-12)21(22)23/h4-7,9,11H,1,8,10H2,2-3H3,(H,17,25)
InChIKeyHVBVTOHEYZLSCS-UHFFFAOYSA-N
XLogP2.92
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
dimethyl-[3-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylcarbamothioyl]amino]propyl]azanium
CID 9095028
1-cyclopropyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
CID 9095081
1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
CID 9095075
1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9095064
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
N-methyl-1-(3-nitrophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47011158
4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4798337
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522
4-methoxy-3-nitro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 26071614

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea?
The IUPAC name of 1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea (CID 9094876) is 1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea is C=CCNC(=S)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(C)C.
What is the InChIKey of 1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea?
The InChIKey is HVBVTOHEYZLSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-4-8-17-16(25)20(11(2)3)10-14-18-19-15(24-14)12-6-5-7-13(9-12)21(22)23/h4-7,9,11H,1,8,10H2,2-3H3,(H,17,25).
What are the key properties of 1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea?
1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea has a molecular weight of 361.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea is sourced from PubChem (CID 9094876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).