1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea

C23H17ClN4O3S — CID 53306556

IUPAC1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea
SMILESO=C(NC(=S)Nc1ccccc1Cl)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H17ClN4O3S/c24-17-8-4-5-9-18(17)26-23(32)27-22(31)25-15-10-11-19-16(12-15)20(29)21(30)28(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H3,25,26,27,31,32)
InChIKeyKNUPFZSFBCKBNV-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.59
Rot. Bonds4

About 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea

1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea (PubChem CID 53306556) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea
PubChem CID53306556
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea
SMILESO=C(NC(=S)Nc1ccccc1Cl)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H17ClN4O3S/c24-17-8-4-5-9-18(17)26-23(32)27-22(31)25-15-10-11-19-16(12-15)20(29)21(30)28(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H3,25,26,27,31,32)
InChIKeyKNUPFZSFBCKBNV-UHFFFAOYSA-N
XLogP4.59
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea?
The IUPAC name of 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea (CID 53306556) is 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea.
What is the SMILES notation for 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea?
The canonical SMILES for 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea is O=C(NC(=S)Nc1ccccc1Cl)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea?
The InChIKey is KNUPFZSFBCKBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c24-17-8-4-5-9-18(17)26-23(32)27-22(31)25-15-10-11-19-16(12-15)20(29)21(30)28(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H3,25,26,27,31,32).
What are the key properties of 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea?
1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea has a molecular weight of 464.93 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea is sourced from PubChem (CID 53306556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).