1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea

C17H21N3O2S — CID 119039740

About 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea

1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea (PubChem CID 119039740) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
• PubChem CID: 119039740
• Molecular Formula: C17H21N3O2S
• Molecular Weight: 331.44 g/mol
• Exact Mass: 331.14
• IUPAC Name: 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
• SMILES: Cc1csc(C(NC(=O)N[C@@H](C)c2cccc(O)c2)C2CC2)n1
• InChI: InChI=1S/C17H21N3O2S/c1-10-9-23-16(18-10)15(12-6-7-12)20-17(22)19-11(2)13-4-3-5-14(21)8-13/h3-5,8-9,11-12,15,21H,6-7H2,1-2H3,(H2,19,20,22)/t11-,15?/m0/s1
• InChIKey: HYEVMYRYYMTBSH-VPHXOMNUSA-N
• XLogP: 3.67
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.44
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea?

The IUPAC name of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea (CID 119039740) is 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea.

What is the SMILES notation for 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea?

The canonical SMILES for 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea is Cc1csc(C(NC(=O)N[C@@H](C)c2cccc(O)c2)C2CC2)n1.

What is the InChIKey of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea?

The InChIKey is HYEVMYRYYMTBSH-VPHXOMNUSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-10-9-23-16(18-10)15(12-6-7-12)20-17(22)19-11(2)13-4-3-5-14(21)8-13/h3-5,8-9,11-12,15,21H,6-7H2,1-2H3,(H2,19,20,22)/t11-,15?/m0/s1.

What are the key properties of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea?

1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea has a molecular weight of 331.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea is sourced from PubChem (CID 119039740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).