[4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate

C17H15N3O2S — CID 155235324

IUPAC[4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C17H15N3O2S/c18-17(19)23-10-12-7-5-11(6-8-12)9-20-14-4-2-1-3-13(14)15(21)16(20)22/h1-8H,9-10H2,(H3,18,19)
InChIKeyCYKKSOLROXXYGJ-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.54
Rot. Bonds4

About [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate

[4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate (PubChem CID 155235324) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
PubChem CID155235324
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name[4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C17H15N3O2S/c18-17(19)23-10-12-7-5-11(6-8-12)9-20-14-4-2-1-3-13(14)15(21)16(20)22/h1-8H,9-10H2,(H3,18,19)
InChIKeyCYKKSOLROXXYGJ-UHFFFAOYSA-N
XLogP2.54
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
The IUPAC name of [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate (CID 155235324) is [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate.
What is the SMILES notation for [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
The canonical SMILES for [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
The InChIKey is CYKKSOLROXXYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c18-17(19)23-10-12-7-5-11(6-8-12)9-20-14-4-2-1-3-13(14)15(21)16(20)22/h1-8H,9-10H2,(H3,18,19).
What are the key properties of [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
[4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate has a molecular weight of 325.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate is sourced from PubChem (CID 155235324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).