(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea

C13H17N3OS — CID 169359553

IUPAC(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea
SMILESCCN1C(=O)C(C)(C)c2cc(NC(N)=S)ccc21
InChIInChI=1S/C13H17N3OS/c1-4-16-10-6-5-8(15-12(14)18)7-9(10)13(2,3)11(16)17/h5-7H,4H2,1-3H3,(H3,14,15,18)
InChIKeyXIWPKPONVLDDNY-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.99
Rot. Bonds2

About (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea

(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea (PubChem CID 169359553) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea.

Molecular Properties

Compound Name(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea
PubChem CID169359553
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea
SMILESCCN1C(=O)C(C)(C)c2cc(NC(N)=S)ccc21
InChIInChI=1S/C13H17N3OS/c1-4-16-10-6-5-8(15-12(14)18)7-9(10)13(2,3)11(16)17/h5-7H,4H2,1-3H3,(H3,14,15,18)
InChIKeyXIWPKPONVLDDNY-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3,3-trimethyl-2-oxoindol-5-yl)thiourea
CID 169359637
N-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)formamide
CID 168651738
1-ethyl-5-(ethylsulfamoylamino)-3,3-dimethylindol-2-one
CID 125499834
5-(1-aminoethyl)-1-ethyl-3,3-dimethylindol-2-one
CID 82172369
1-ethyl-5-(1-hydroxyethyl)-3,3-dimethylindol-2-one
CID 82172383
1-ethyl-5-(1-hydroxy-2-methylpropyl)-3,3-dimethylindol-2-one
CID 82172385
5,6-diamino-1-ethyl-3,3-dimethylindol-2-one;dihydrochloride
CID 70421420
methyl 2-[5-[(4-fluorobenzoyl)amino]-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 75538510
methyl 2-[5-[(4-methoxybenzoyl)amino]-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 75538530
5-[amino(phenyl)methyl]-1-ethyl-3,3-dimethylindol-2-one
CID 82172377
methyl 2-[3,3-dimethyl-2-oxo-5-[(2-phenoxyacetyl)amino]indol-1-yl]acetate
CID 75538532
methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 91959309

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea?
The IUPAC name of (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea (CID 169359553) is (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea.
What is the SMILES notation for (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea?
The canonical SMILES for (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea is CCN1C(=O)C(C)(C)c2cc(NC(N)=S)ccc21.
What is the InChIKey of (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea?
The InChIKey is XIWPKPONVLDDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-16-10-6-5-8(15-12(14)18)7-9(10)13(2,3)11(16)17/h5-7H,4H2,1-3H3,(H3,14,15,18).
What are the key properties of (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea?
(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea has a molecular weight of 263.37 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea is sourced from PubChem (CID 169359553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).