1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea

C20H20FN5O2S — CID 8943221

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea
SMILESCc1ccc(-c2nnc(CCC(=O)NNC(=S)NCc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H20FN5O2S/c1-13-2-6-15(7-3-13)19-25-24-18(28-19)11-10-17(27)23-26-20(29)22-12-14-4-8-16(21)9-5-14/h2-9H,10-12H2,1H3,(H,23,27)(H2,22,26,29)
InChIKeyDYNQFQSGSSMKMI-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.81
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea

1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea (PubChem CID 8943221) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea
PubChem CID8943221
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea
SMILESCc1ccc(-c2nnc(CCC(=O)NNC(=S)NCc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H20FN5O2S/c1-13-2-6-15(7-3-13)19-25-24-18(28-19)11-10-17(27)23-26-20(29)22-12-14-4-8-16(21)9-5-14/h2-9H,10-12H2,1H3,(H,23,27)(H2,22,26,29)
InChIKeyDYNQFQSGSSMKMI-UHFFFAOYSA-N
XLogP2.81
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110333973
1-cyclopentyl-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea
CID 9090178
N,N-dimethyl-4-[[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]methyl]benzamide
CID 46541686
N-[(4-methylphenyl)methyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 38039853
N'-[2-(2-fluorophenoxy)acetyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanehydrazide
CID 9085872
N-(4-ethylphenyl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334045
N'-[2-(1H-indol-3-yl)acetyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanehydrazide
CID 18274141
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55742648
1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea
CID 17373657
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55481732
methyl 4-[2-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]ethyl]benzoate
CID 55515291
1-[(4-fluorophenyl)methyl]-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]thiourea
CID 8942130

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea (CID 8943221) is 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea is Cc1ccc(-c2nnc(CCC(=O)NNC(=S)NCc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea?
The InChIKey is DYNQFQSGSSMKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-13-2-6-15(7-3-13)19-25-24-18(28-19)11-10-17(27)23-26-20(29)22-12-14-4-8-16(21)9-5-14/h2-9H,10-12H2,1H3,(H,23,27)(H2,22,26,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea has a molecular weight of 413.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea is sourced from PubChem (CID 8943221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).