(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'}

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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).