1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

C17H14F3N3O2S — CID 46493869

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1nc2ccccc2s1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)25-13-7-3-1-5-11(13)9-21-16(24)22-10-15-23-12-6-2-4-8-14(12)26-15/h1-8H,9-10H2,(H2,21,22,24)
InChIKeyDNCVOICVSFFBMJ-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.19
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 46493869) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID46493869
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1nc2ccccc2s1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)25-13-7-3-1-5-11(13)9-21-16(24)22-10-15-23-12-6-2-4-8-14(12)26-15/h1-8H,9-10H2,(H2,21,22,24)
InChIKeyDNCVOICVSFFBMJ-UHFFFAOYSA-N
XLogP4.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 18283867
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
CID 86817053
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea
CID 42928256
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 30462211
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3584248

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 46493869) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is O=C(NCc1nc2ccccc2s1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is DNCVOICVSFFBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c18-17(19,20)25-13-7-3-1-5-11(13)9-21-16(24)22-10-15-23-12-6-2-4-8-14(12)26-15/h1-8H,9-10H2,(H2,21,22,24).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 381.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 46493869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).