1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea

C19H27N3O4S2 — CID 138571866

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C19H27N3O4S2/c1-11(2)13-8-7-9-14(12(3)4)16(13)21-18(23)22-28(25,26)15-10-20-17(27-15)19(5,6)24/h7-12,24H,1-6H3,(H2,21,22,23)
InChIKeyAGHYJLDTSYWRTD-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.13
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea (PubChem CID 138571866) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea
PubChem CID138571866
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C19H27N3O4S2/c1-11(2)13-8-7-9-14(12(3)4)16(13)21-18(23)22-28(25,26)15-10-20-17(27-15)19(5,6)24/h7-12,24H,1-6H3,(H2,21,22,23)
InChIKeyAGHYJLDTSYWRTD-UHFFFAOYSA-N
XLogP4.13
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(5-methylpyrimidin-2-yl)sulfonylurea
CID 137404425
1-[2,6-di(propan-2-yl)phenyl]-3-(5-phenylpyrimidin-2-yl)sulfonylurea
CID 137403389
1-(2,4-dimethylpyrimidin-5-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 155076568
1-[5-(dimethylamino)pyrimidin-2-yl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 137404422
CID 175753187
CID 175753187
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 137404390
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-pyridazin-3-ylsulfonylurea
CID 155068943
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea
CID 146618112
1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea
CID 155076518
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea
CID 146611456

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea (CID 138571866) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnc(C(C)(C)O)s1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea?
The InChIKey is AGHYJLDTSYWRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-11(2)13-8-7-9-14(12(3)4)16(13)21-18(23)22-28(25,26)15-10-20-17(27-15)19(5,6)24/h7-12,24H,1-6H3,(H2,21,22,23).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea has a molecular weight of 425.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea is sourced from PubChem (CID 138571866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).