1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C18H21N5O4S — CID 9095064

IUPAC1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=[N+]([O-])c1cccc(-c2nnc(CN(C(=S)NC[C@H]3CCCO3)C3CC3)o2)c1
InChIInChI=1S/C18H21N5O4S/c24-23(25)14-4-1-3-12(9-14)17-21-20-16(27-17)11-22(13-6-7-13)18(28)19-10-15-5-2-8-26-15/h1,3-4,9,13,15H,2,5-8,10-11H2,(H,19,28)/t15-/m1/s1
InChIKeyWBWBANPFQCDDJQ-OAHLLOKOSA-N
MW403.46 g/mol
LogP2.66
Rot. Bonds7

About 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 9095064) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID9095064
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=[N+]([O-])c1cccc(-c2nnc(CN(C(=S)NC[C@H]3CCCO3)C3CC3)o2)c1
InChIInChI=1S/C18H21N5O4S/c24-23(25)14-4-1-3-12(9-14)17-21-20-16(27-17)11-22(13-6-7-13)18(28)19-10-15-5-2-8-26-15/h1,3-4,9,13,15H,2,5-8,10-11H2,(H,19,28)/t15-/m1/s1
InChIKeyWBWBANPFQCDDJQ-OAHLLOKOSA-N
XLogP2.66
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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
4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4798337
2-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 1467914
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-propan-2-yl-3-prop-2-enylthiourea
CID 9094876
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7502715
4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
CID 8684649
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62164852
1-(2-chlorophenyl)-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42905775
1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 75398105
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 9095064) is 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is O=[N+]([O-])c1cccc(-c2nnc(CN(C(=S)NC[C@H]3CCCO3)C3CC3)o2)c1.
What is the InChIKey of 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is WBWBANPFQCDDJQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N5O4S/c24-23(25)14-4-1-3-12(9-14)17-21-20-16(27-17)11-22(13-6-7-13)18(28)19-10-15-5-2-8-26-15/h1,3-4,9,13,15H,2,5-8,10-11H2,(H,19,28)/t15-/m1/s1.
What are the key properties of 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 403.46 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9095064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).