(2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate

C19H17N3O4S — CID 2866440

IUPAC(2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1
InChIInChI=1S/C19H17N3O4S/c23-17-9-16(18(24)22-17)27-19(21-13-4-2-1-3-5-13)20-10-12-6-7-14-15(8-12)26-11-25-14/h1-8,16H,9-11H2,(H,20,21)(H,22,23,24)
InChIKeySWLBSNVVVQQSSL-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.53
Rot. Bonds4

About (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate

(2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate (PubChem CID 2866440) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate
PubChem CID2866440
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1
InChIInChI=1S/C19H17N3O4S/c23-17-9-16(18(24)22-17)27-19(21-13-4-2-1-3-5-13)20-10-12-6-7-14-15(8-12)26-11-25-14/h1-8,16H,9-11H2,(H,20,21)(H,22,23,24)
InChIKeySWLBSNVVVQQSSL-UHFFFAOYSA-N
XLogP2.53
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate (CID 2866440) is (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate is O=C1CC(S/C(=N/Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate?
The InChIKey is SWLBSNVVVQQSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-17-9-16(18(24)22-17)27-19(21-13-4-2-1-3-5-13)20-10-12-6-7-14-15(8-12)26-11-25-14/h1-8,16H,9-11H2,(H,20,21)(H,22,23,24).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate?
(2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate has a molecular weight of 383.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidothioate is sourced from PubChem (CID 2866440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).