1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C12H11ClF2N4O2S — CID 110906312

IUPAC1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(NCC(O)c1ccc(Cl)cc1)Nc1nnc(C(F)F)s1
InChIInChI=1S/C12H11ClF2N4O2S/c13-7-3-1-6(2-4-7)8(20)5-16-11(21)17-12-19-18-10(22-12)9(14)15/h1-4,8-9,20H,5H2,(H2,16,17,19,21)
InChIKeyJVKPUSPJDWEFGR-UHFFFAOYSA-N
MW348.76 g/mol
LogP2.98
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 110906312) has the molecular formula C12H11ClF2N4O2S and a molecular weight of 348.76 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID110906312
Molecular FormulaC12H11ClF2N4O2S
Molecular Weight348.76 g/mol
Exact Mass348.03
IUPAC Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(NCC(O)c1ccc(Cl)cc1)Nc1nnc(C(F)F)s1
InChIInChI=1S/C12H11ClF2N4O2S/c13-7-3-1-6(2-4-7)8(20)5-16-11(21)17-12-19-18-10(22-12)9(14)15/h1-4,8-9,20H,5H2,(H2,16,17,19,21)
InChIKeyJVKPUSPJDWEFGR-UHFFFAOYSA-N
XLogP2.98
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 110906312) is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(NCC(O)c1ccc(Cl)cc1)Nc1nnc(C(F)F)s1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is JVKPUSPJDWEFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4O2S/c13-7-3-1-6(2-4-7)8(20)5-16-11(21)17-12-19-18-10(22-12)9(14)15/h1-4,8-9,20H,5H2,(H2,16,17,19,21).
What are the key properties of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 348.76 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 110906312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).