1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C16H12F3N3OS2 — CID 2738843

IUPAC1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1csc(-c2cccs2)n1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3OS2/c17-16(18,19)10-3-5-11(6-4-10)22-15(23)20-8-12-9-25-14(21-12)13-2-1-7-24-13/h1-7,9H,8H2,(H2,20,22,23)
InChIKeyHXEYXPAQMJZBOH-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.21
Rot. Bonds4

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

1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 2738843) has the molecular formula C16H12F3N3OS2 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID2738843
Molecular FormulaC16H12F3N3OS2
Molecular Weight383.42 g/mol
Exact Mass383.04
IUPAC Name1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1csc(-c2cccs2)n1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3OS2/c17-16(18,19)10-3-5-11(6-4-10)22-15(23)20-8-12-9-25-14(21-12)13-2-1-7-24-13/h1-7,9H,8H2,(H2,20,22,23)
InChIKeyHXEYXPAQMJZBOH-UHFFFAOYSA-N
XLogP5.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 2738843) is 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCc1csc(-c2cccs2)n1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is HXEYXPAQMJZBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS2/c17-16(18,19)10-3-5-11(6-4-10)22-15(23)20-8-12-9-25-14(21-12)13-2-1-7-24-13/h1-7,9H,8H2,(H2,20,22,23).
What are the key properties of 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 383.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2738843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).