1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea

C17H14Cl2N4O2S — CID 990364

IUPAC1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea
SMILESO=C1CN(c2ccc(Cl)cc2)C(=O)CN1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N4O2S/c18-11-1-5-13(6-2-11)20-17(26)21-23-10-15(24)22(9-16(23)25)14-7-3-12(19)4-8-14/h1-8H,9-10H2,(H2,20,21,26)
InChIKeyIUSGZTQBTCWJSY-UHFFFAOYSA-N
MW409.30 g/mol
LogP3.07
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea

1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea (PubChem CID 990364) has the molecular formula C17H14Cl2N4O2S and a molecular weight of 409.30 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea
PubChem CID990364
Molecular FormulaC17H14Cl2N4O2S
Molecular Weight409.30 g/mol
Exact Mass408.02
IUPAC Name1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea
SMILESO=C1CN(c2ccc(Cl)cc2)C(=O)CN1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N4O2S/c18-11-1-5-13(6-2-11)20-17(26)21-23-10-15(24)22(9-16(23)25)14-7-3-12(19)4-8-14/h1-8H,9-10H2,(H2,20,21,26)
InChIKeyIUSGZTQBTCWJSY-UHFFFAOYSA-N
XLogP3.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea (CID 990364) is 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea is O=C1CN(c2ccc(Cl)cc2)C(=O)CN1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea?
The InChIKey is IUSGZTQBTCWJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c18-11-1-5-13(6-2-11)20-17(26)21-23-10-15(24)22(9-16(23)25)14-7-3-12(19)4-8-14/h1-8H,9-10H2,(H2,20,21,26).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea?
1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea has a molecular weight of 409.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2,5-dioxopiperazin-1-yl]thiourea is sourced from PubChem (CID 990364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).