[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea

C15H13N5OS — CID 69471057

IUPAC[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESNC(=O)Nc1cccc(Nc2ncc(-c3ccsc3)cn2)c1
InChIInChI=1S/C15H13N5OS/c16-14(21)19-12-2-1-3-13(6-12)20-15-17-7-11(8-18-15)10-4-5-22-9-10/h1-9H,(H3,16,19,21)(H,17,18,20)
InChIKeyYGBJNRNBSWNZEW-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.44
Rot. Bonds4

About [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea

[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea (PubChem CID 69471057) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea
PubChem CID69471057
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESNC(=O)Nc1cccc(Nc2ncc(-c3ccsc3)cn2)c1
InChIInChI=1S/C15H13N5OS/c16-14(21)19-12-2-1-3-13(6-12)20-15-17-7-11(8-18-15)10-4-5-22-9-10/h1-9H,(H3,16,19,21)(H,17,18,20)
InChIKeyYGBJNRNBSWNZEW-UHFFFAOYSA-N
XLogP3.44
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea?
The IUPAC name of [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea (CID 69471057) is [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea.
What is the SMILES notation for [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea?
The canonical SMILES for [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea is NC(=O)Nc1cccc(Nc2ncc(-c3ccsc3)cn2)c1.
What is the InChIKey of [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea?
The InChIKey is YGBJNRNBSWNZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c16-14(21)19-12-2-1-3-13(6-12)20-15-17-7-11(8-18-15)10-4-5-22-9-10/h1-9H,(H3,16,19,21)(H,17,18,20).
What are the key properties of [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea?
[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea has a molecular weight of 311.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea is sourced from PubChem (CID 69471057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).