1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C15H19F3N4O2S — CID 55746570

IUPAC1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCc1ccsc1CNC(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H19F3N4O2S/c1-10-3-8-25-11(10)9-21-13(23)20-5-4-14(24,15(16,17)18)12-19-6-7-22(12)2/h3,6-8,24H,4-5,9H2,1-2H3,(H2,20,21,23)
InChIKeyNCLBYWKYHKQCGN-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.43
Rot. Bonds6

About 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 55746570) has the molecular formula C15H19F3N4O2S and a molecular weight of 376.40 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
PubChem CID55746570
Molecular FormulaC15H19F3N4O2S
Molecular Weight376.40 g/mol
Exact Mass376.12
IUPAC Name1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCc1ccsc1CNC(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H19F3N4O2S/c1-10-3-8-25-11(10)9-21-13(23)20-5-4-14(24,15(16,17)18)12-19-6-7-22(12)2/h3,6-8,24H,4-5,9H2,1-2H3,(H2,20,21,23)
InChIKeyNCLBYWKYHKQCGN-UHFFFAOYSA-N
XLogP2.43
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 55746570) is 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is Cc1ccsc1CNC(=O)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The InChIKey is NCLBYWKYHKQCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2S/c1-10-3-8-25-11(10)9-21-13(23)20-5-4-14(24,15(16,17)18)12-19-6-7-22(12)2/h3,6-8,24H,4-5,9H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 376.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 55746570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).