1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C17H19F2N3O2S — CID 112826052

IUPAC1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC(NC(=O)Nc1nc2c(s1)CCCC2)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H19F2N3O2S/c1-10(11-5-4-6-12(9-11)24-15(18)19)20-16(23)22-17-21-13-7-2-3-8-14(13)25-17/h4-6,9-10,15H,2-3,7-8H2,1H3,(H2,20,21,22,23)
InChIKeyOHHCAOINBCAUNT-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.51
Rot. Bonds5

About 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 112826052) has the molecular formula C17H19F2N3O2S and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID112826052
Molecular FormulaC17H19F2N3O2S
Molecular Weight367.42 g/mol
Exact Mass367.12
IUPAC Name1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC(NC(=O)Nc1nc2c(s1)CCCC2)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H19F2N3O2S/c1-10(11-5-4-6-12(9-11)24-15(18)19)20-16(23)22-17-21-13-7-2-3-8-14(13)25-17/h4-6,9-10,15H,2-3,7-8H2,1H3,(H2,20,21,22,23)
InChIKeyOHHCAOINBCAUNT-UHFFFAOYSA-N
XLogP4.51
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 112826052) is 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is CC(NC(=O)Nc1nc2c(s1)CCCC2)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is OHHCAOINBCAUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2S/c1-10(11-5-4-6-12(9-11)24-15(18)19)20-16(23)22-17-21-13-7-2-3-8-14(13)25-17/h4-6,9-10,15H,2-3,7-8H2,1H3,(H2,20,21,22,23).
What are the key properties of 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 367.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 112826052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).