1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea

C21H21FN4O3S2 — CID 177198370

IUPAC1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
SMILESCc1ccc(S(=O)NC2CC2)cc1N(C)C(=O)Nc1ncc(Oc2cccc(F)c2)s1
InChIInChI=1S/C21H21FN4O3S2/c1-13-6-9-17(31(28)25-15-7-8-15)11-18(13)26(2)21(27)24-20-23-12-19(30-20)29-16-5-3-4-14(22)10-16/h3-6,9-12,15,25H,7-8H2,1-2H3,(H,23,24,27)
InChIKeyBCNLXHLGHQAXRC-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.83
Rot. Bonds7

About 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea

1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea (PubChem CID 177198370) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
PubChem CID177198370
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC Name1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
SMILESCc1ccc(S(=O)NC2CC2)cc1N(C)C(=O)Nc1ncc(Oc2cccc(F)c2)s1
InChIInChI=1S/C21H21FN4O3S2/c1-13-6-9-17(31(28)25-15-7-8-15)11-18(13)26(2)21(27)24-20-23-12-19(30-20)29-16-5-3-4-14(22)10-16/h3-6,9-12,15,25H,7-8H2,1-2H3,(H,23,24,27)
InChIKeyBCNLXHLGHQAXRC-UHFFFAOYSA-N
XLogP4.83
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-3-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
CID 177198457
3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(1,3-oxazol-2-yl)urea
CID 177198519
3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea
CID 177198756
3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea
CID 177198500
1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
CID 177198734
1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea
CID 177198716
1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
CID 177198573
3-[5-(2,6-difluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-1-methylurea
CID 177198509
5-(3-fluorophenoxy)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-amine
CID 177198706
1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea
CID 177198311
3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-1-methylurea
CID 177198373
3-[5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(1,3-thiazol-2-yl)urea
CID 177198466

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
The IUPAC name of 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea (CID 177198370) is 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea.
What is the SMILES notation for 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
The canonical SMILES for 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea is Cc1ccc(S(=O)NC2CC2)cc1N(C)C(=O)Nc1ncc(Oc2cccc(F)c2)s1.
What is the InChIKey of 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
The InChIKey is BCNLXHLGHQAXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c1-13-6-9-17(31(28)25-15-7-8-15)11-18(13)26(2)21(27)24-20-23-12-19(30-20)29-16-5-3-4-14(22)10-16/h3-6,9-12,15,25H,7-8H2,1-2H3,(H,23,24,27).
What are the key properties of 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea has a molecular weight of 460.56 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea is sourced from PubChem (CID 177198370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).