1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C18H14F3N3OS — CID 91625850

IUPAC1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1cccnc1-c1cccs1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3N3OS/c19-18(20,21)13-6-1-2-7-14(13)24-17(25)23-11-12-5-3-9-22-16(12)15-8-4-10-26-15/h1-10H,11H2,(H2,23,24,25)
InChIKeyYHCBHOXPDZKFNI-UHFFFAOYSA-N
MW377.39 g/mol
LogP5.15
Rot. Bonds4

About 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 91625850) has the molecular formula C18H14F3N3OS and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID91625850
Molecular FormulaC18H14F3N3OS
Molecular Weight377.39 g/mol
Exact Mass377.08
IUPAC Name1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1cccnc1-c1cccs1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3N3OS/c19-18(20,21)13-6-1-2-7-14(13)24-17(25)23-11-12-5-3-9-22-16(12)15-8-4-10-26-15/h1-10H,11H2,(H2,23,24,25)
InChIKeyYHCBHOXPDZKFNI-UHFFFAOYSA-N
XLogP5.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 91625850) is 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is YHCBHOXPDZKFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS/c19-18(20,21)13-6-1-2-7-14(13)24-17(25)23-11-12-5-3-9-22-16(12)15-8-4-10-26-15/h1-10H,11H2,(H2,23,24,25).
What are the key properties of 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 377.39 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91625850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).