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

C24H19ClN4O4S — CID 53306715

IUPAC1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea
SMILESCOc1ccccc1NC(=S)NC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl
InChIInChI=1S/C24H19ClN4O4S/c1-33-20-9-5-4-8-18(20)27-24(34)28-23(32)26-15-10-11-19-16(12-15)21(30)22(31)29(19)13-14-6-2-3-7-17(14)25/h2-12H,13H2,1H3,(H3,26,27,28,32,34)
InChIKeySTIDCVUQAMTKFR-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.60
Rot. Bonds5

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

1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea (PubChem CID 53306715) has the molecular formula C24H19ClN4O4S and a molecular weight of 494.96 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea
PubChem CID53306715
Molecular FormulaC24H19ClN4O4S
Molecular Weight494.96 g/mol
Exact Mass494.08
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea
SMILESCOc1ccccc1NC(=S)NC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl
InChIInChI=1S/C24H19ClN4O4S/c1-33-20-9-5-4-8-18(20)27-24(34)28-23(32)26-15-10-11-19-16(12-15)21(30)22(31)29(19)13-14-6-2-3-7-17(14)25/h2-12H,13H2,1H3,(H3,26,27,28,32,34)
InChIKeySTIDCVUQAMTKFR-UHFFFAOYSA-N
XLogP4.60
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzyl-2,3-dioxoindol-5-yl)-3-[(2-chlorophenyl)carbamothioyl]urea
CID 53306556
methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 90645764
1-[(2-methoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4730255
1-(2-methoxyphenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873532
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
1-[(2-chlorophenyl)methyl]-N-(2-methoxyphenyl)-6-oxopyridine-3-carboxamide
CID 8671416
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 51140735
3-(2-chlorophenyl)-N-(2-methoxyphenyl)propanamide
CID 17178984
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea (CID 53306715) is 1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea is COc1ccccc1NC(=S)NC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea?
The InChIKey is STIDCVUQAMTKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4S/c1-33-20-9-5-4-8-18(20)27-24(34)28-23(32)26-15-10-11-19-16(12-15)21(30)22(31)29(19)13-14-6-2-3-7-17(14)25/h2-12H,13H2,1H3,(H3,26,27,28,32,34).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea?
1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea has a molecular weight of 494.96 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea is sourced from PubChem (CID 53306715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).