1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

C14H13N5O3S — CID 19259014

IUPAC1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCc1nnc(NC(=O)NCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C14H13N5O3S/c1-2-10-17-18-14(23-10)16-13(22)15-7-19-11(20)8-5-3-4-6-9(8)12(19)21/h3-6H,2,7H2,1H3,(H2,15,16,18,22)
InChIKeyDXNLAENGNOECGJ-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.48
Rot. Bonds4

About 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 19259014) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID19259014
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCc1nnc(NC(=O)NCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C14H13N5O3S/c1-2-10-17-18-14(23-10)16-13(22)15-7-19-11(20)8-5-3-4-6-9(8)12(19)21/h3-6H,2,7H2,1H3,(H2,15,16,18,22)
InChIKeyDXNLAENGNOECGJ-UHFFFAOYSA-N
XLogP1.48
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 19259082
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 66491232
3-(1,3-dioxoisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17297201
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 6621602
1-(2-chlorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 22430369
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 108744279
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110890651
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 50740537
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea (CID 19259014) is 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea is CCc1nnc(NC(=O)NCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is DXNLAENGNOECGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-2-10-17-18-14(23-10)16-13(22)15-7-19-11(20)8-5-3-4-6-9(8)12(19)21/h3-6H,2,7H2,1H3,(H2,15,16,18,22).
What are the key properties of 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 331.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 19259014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).