1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea

C18H23N3O4S2 — CID 174545502

IUPAC1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
SMILESCCCCCC(=O)c1cc(C)ccc1NC(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C18H23N3O4S2/c1-4-5-6-7-15(22)13-10-12(2)8-9-14(13)20-17(23)21-18-19-11-16(26-18)27(3,24)25/h8-11H,4-7H2,1-3H3,(H2,19,20,21,23)
InChIKeyKNWHTXALEWSUHU-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.26
Rot. Bonds8

About 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea

1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea (PubChem CID 174545502) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
PubChem CID174545502
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
SMILESCCCCCC(=O)c1cc(C)ccc1NC(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C18H23N3O4S2/c1-4-5-6-7-15(22)13-10-12(2)8-9-14(13)20-17(23)21-18-19-11-16(26-18)27(3,24)25/h8-11H,4-7H2,1-3H3,(H2,19,20,21,23)
InChIKeyKNWHTXALEWSUHU-UHFFFAOYSA-N
XLogP4.26
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea (CID 174545502) is 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea is CCCCCC(=O)c1cc(C)ccc1NC(=O)Nc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
The InChIKey is KNWHTXALEWSUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-4-5-6-7-15(22)13-10-12(2)8-9-14(13)20-17(23)21-18-19-11-16(26-18)27(3,24)25/h8-11H,4-7H2,1-3H3,(H2,19,20,21,23).
What are the key properties of 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea has a molecular weight of 409.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 174545502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).