1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea

C16H11F2N3OS — CID 2810741

IUPAC1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C16H11F2N3OS/c17-12-7-6-10(8-13(12)18)14-9-23-16(20-14)21-15(22)19-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21,22)
InChIKeyXXPSQSWBJGWDDJ-UHFFFAOYSA-N
MW331.35 g/mol
LogP4.73
Rot. Bonds3

About 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea

1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 2810741) has the molecular formula C16H11F2N3OS and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID2810741
Molecular FormulaC16H11F2N3OS
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C16H11F2N3OS/c17-12-7-6-10(8-13(12)18)14-9-23-16(20-14)21-15(22)19-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21,22)
InChIKeyXXPSQSWBJGWDDJ-UHFFFAOYSA-N
XLogP4.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea (CID 2810741) is 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is XXPSQSWBJGWDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3OS/c17-12-7-6-10(8-13(12)18)14-9-23-16(20-14)21-15(22)19-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21,22).
What are the key properties of 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea?
1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 331.35 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 2810741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).