1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea

C18H18FN3O3S2 — CID 83288085

IUPAC1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3nc(S(=O)(=O)C(C)C)sc3c2)cc1F
InChIInChI=1S/C18H18FN3O3S2/c1-10(2)27(24,25)18-22-15-7-6-13(9-16(15)26-18)21-17(23)20-12-5-4-11(3)14(19)8-12/h4-10H,1-3H3,(H2,20,21,23)
InChIKeyGXEWYJRQNZJHPG-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.57
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea

1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea (PubChem CID 83288085) has the molecular formula C18H18FN3O3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
PubChem CID83288085
Molecular FormulaC18H18FN3O3S2
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3nc(S(=O)(=O)C(C)C)sc3c2)cc1F
InChIInChI=1S/C18H18FN3O3S2/c1-10(2)27(24,25)18-22-15-7-6-13(9-16(15)26-18)21-17(23)20-12-5-4-11(3)14(19)8-12/h4-10H,1-3H3,(H2,20,21,23)
InChIKeyGXEWYJRQNZJHPG-UHFFFAOYSA-N
XLogP4.57
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843039
1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83280696
1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83289324
1-(3-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83287784
1-cyclohexyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843041
1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843036
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
CID 168595171
1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843046
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 111113023
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11544581

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea (CID 83288085) is 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea is Cc1ccc(NC(=O)Nc2ccc3nc(S(=O)(=O)C(C)C)sc3c2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is GXEWYJRQNZJHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S2/c1-10(2)27(24,25)18-22-15-7-6-13(9-16(15)26-18)21-17(23)20-12-5-4-11(3)14(19)8-12/h4-10H,1-3H3,(H2,20,21,23).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 407.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 83288085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).