3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea

C18H22N4O3S — CID 126148165

IUPAC3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)C(C)C
InChIInChI=1S/C18H22N4O3S/c1-10(2)21(11(3)4)17(25)19-12-5-6-13-14(9-12)26-18(20-13)22-15(23)7-8-16(22)24/h5-6,9-11H,7-8H2,1-4H3,(H,19,25)
InChIKeyJKDMZRQVWHFTRY-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.60
Rot. Bonds4

About 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea

3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea (PubChem CID 126148165) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea
PubChem CID126148165
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)C(C)C
InChIInChI=1S/C18H22N4O3S/c1-10(2)21(11(3)4)17(25)19-12-5-6-13-14(9-12)26-18(20-13)22-15(23)7-8-16(22)24/h5-6,9-11H,7-8H2,1-4H3,(H,19,25)
InChIKeyJKDMZRQVWHFTRY-UHFFFAOYSA-N
XLogP3.60
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
CID 126143251
1-cyclopropyl-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126140188
N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
CID 126152037
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-phenyl-1-prop-2-enylurea
CID 126154439
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
CID 126142806
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
CID 126143751
(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 126136195
3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea
CID 126146907
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
CID 126139632
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxyphenyl)-N-methyl-1,3-benzothiazole-6-carboxamide
CID 40612857
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 1278511

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea (CID 126148165) is 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1)C(C)C.
What is the InChIKey of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea?
The InChIKey is JKDMZRQVWHFTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-10(2)21(11(3)4)17(25)19-12-5-6-13-14(9-12)26-18(20-13)22-15(23)7-8-16(22)24/h5-6,9-11H,7-8H2,1-4H3,(H,19,25).
What are the key properties of 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea?
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea has a molecular weight of 374.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 126148165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).