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

C16H13Cl2N3OS2 — CID 90546969

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

1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 90546969) has the molecular formula C16H13Cl2N3OS2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea
• PubChem CID: 90546969
• Molecular Formula: C16H13Cl2N3OS2
• Molecular Weight: 398.34 g/mol
• Exact Mass: 396.99
• IUPAC Name: 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea
• SMILES: Cc1nc(-c2cccs2)sc1CNC(=O)Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C16H13Cl2N3OS2/c1-9-14(24-15(20-9)13-3-2-4-23-13)8-19-16(22)21-12-6-10(17)5-11(18)7-12/h2-7H,8H2,1H3,(H2,19,21,22)
• InChIKey: ZLEWUCMSHKSPIS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.34
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea?

The IUPAC name of 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea (CID 90546969) is 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea.

What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea?

The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea is Cc1nc(-c2cccs2)sc1CNC(=O)Nc1cc(Cl)cc(Cl)c1.

What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea?

The InChIKey is ZLEWUCMSHKSPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3OS2/c1-9-14(24-15(20-9)13-3-2-4-23-13)8-19-16(22)21-12-6-10(17)5-11(18)7-12/h2-7H,8H2,1H3,(H2,19,21,22).

What are the key properties of 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea?

1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 398.34 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dichlorophenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 90546969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).