1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C16H12F3N3OS — CID 11371577

IUPAC1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2ncsc12
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)11-6-4-10(5-7-11)8-20-15(23)22-13-3-1-2-12-14(13)24-9-21-12/h1-7,9H,8H2,(H2,20,22,23)
InChIKeyVWTCLFQQYGVGNJ-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.64
Rot. Bonds3

About 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 11371577) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID11371577
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2ncsc12
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)11-6-4-10(5-7-11)8-20-15(23)22-13-3-1-2-12-14(13)24-9-21-12/h1-7,9H,8H2,(H2,20,22,23)
InChIKeyVWTCLFQQYGVGNJ-UHFFFAOYSA-N
XLogP4.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3667887
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
1-(2,3-dihydro-1-benzofuran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 11209886
1-imidazo[1,2-a]pyridin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 11416355
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
CID 122226336
1-(7-methyl-1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 22337684
N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide
CID 163304872
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134006403
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
1-(2,3-dichlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4678007

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 11371577) is 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2ncsc12.
What is the InChIKey of 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is VWTCLFQQYGVGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c17-16(18,19)11-6-4-10(5-7-11)8-20-15(23)22-13-3-1-2-12-14(13)24-9-21-12/h1-7,9H,8H2,(H2,20,22,23).
What are the key properties of 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 351.35 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 11371577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).