1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea

C18H23N3O3S2 — CID 142536251

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)/C=C/c1nccs1
InChIInChI=1S/C18H23N3O3S2/c1-12(2)14-6-5-7-15(13(3)4)17(14)20-18(22)21-26(23,24)11-8-16-19-9-10-25-16/h5-13H,1-4H3,(H2,20,21,22)/b11-8+
InChIKeyMILCEDFUBXAZNY-DHZHZOJOSA-N
MW393.53 g/mol
LogP4.51
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea

1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea (PubChem CID 142536251) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea
PubChem CID142536251
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)/C=C/c1nccs1
InChIInChI=1S/C18H23N3O3S2/c1-12(2)14-6-5-7-15(13(3)4)17(14)20-18(22)21-26(23,24)11-8-16-19-9-10-25-16/h5-13H,1-4H3,(H2,20,21,22)/b11-8+
InChIKeyMILCEDFUBXAZNY-DHZHZOJOSA-N
XLogP4.51
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea (CID 142536251) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)/C=C/c1nccs1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea?
The InChIKey is MILCEDFUBXAZNY-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-12(2)14-6-5-7-15(13(3)4)17(14)20-18(22)21-26(23,24)11-8-16-19-9-10-25-16/h5-13H,1-4H3,(H2,20,21,22)/b11-8+.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea has a molecular weight of 393.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonylurea is sourced from PubChem (CID 142536251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).