1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea

C17H17N3OS2 — CID 2738842

IUPAC1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCc2csc(-c3cccs3)n2)c1
InChIInChI=1S/C17H17N3OS2/c1-11-6-12(2)8-13(7-11)20-17(21)18-9-14-10-23-16(19-14)15-4-3-5-22-15/h3-8,10H,9H2,1-2H3,(H2,18,20,21)
InChIKeyMMXSUQCCAMQIME-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.81
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea

1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 2738842) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea
PubChem CID2738842
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCc2csc(-c3cccs3)n2)c1
InChIInChI=1S/C17H17N3OS2/c1-11-6-12(2)8-13(7-11)20-17(21)18-9-14-10-23-16(19-14)15-4-3-5-22-15/h3-8,10H,9H2,1-2H3,(H2,18,20,21)
InChIKeyMMXSUQCCAMQIME-UHFFFAOYSA-N
XLogP4.81
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea (CID 2738842) is 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea is Cc1cc(C)cc(NC(=O)NCc2csc(-c3cccs3)n2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is MMXSUQCCAMQIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-11-6-12(2)8-13(7-11)20-17(21)18-9-14-10-23-16(19-14)15-4-3-5-22-15/h3-8,10H,9H2,1-2H3,(H2,18,20,21).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea?
1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 343.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 2738842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).