[3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea

C17H13ClN4O2S2 — CID 57392093

IUPAC[3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea
SMILESNC(=S)Nc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C17H13ClN4O2S2/c18-12-6-4-10(5-7-12)14(23)9-26-17-22-21-15(24-17)11-2-1-3-13(8-11)20-16(19)25/h1-8H,9H2,(H3,19,20,25)
InChIKeyAXHMYBMGGGNACR-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.02
Rot. Bonds6

About [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea

[3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea (PubChem CID 57392093) has the molecular formula C17H13ClN4O2S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea
PubChem CID57392093
Molecular FormulaC17H13ClN4O2S2
Molecular Weight404.90 g/mol
Exact Mass404.02
IUPAC Name[3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea
SMILESNC(=S)Nc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C17H13ClN4O2S2/c18-12-6-4-10(5-7-12)14(23)9-26-17-22-21-15(24-17)11-2-1-3-13(8-11)20-16(19)25/h1-8H,9H2,(H3,19,20,25)
InChIKeyAXHMYBMGGGNACR-UHFFFAOYSA-N
XLogP4.02
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
The IUPAC name of [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea (CID 57392093) is [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea.
What is the SMILES notation for [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
The canonical SMILES for [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea is NC(=S)Nc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
The InChIKey is AXHMYBMGGGNACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S2/c18-12-6-4-10(5-7-12)14(23)9-26-17-22-21-15(24-17)11-2-1-3-13(8-11)20-16(19)25/h1-8H,9H2,(H3,19,20,25).
What are the key properties of [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea?
[3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea has a molecular weight of 404.90 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea is sourced from PubChem (CID 57392093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).