1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C16H12F3N3OS — CID 174498338

IUPAC1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc2sncc2c1
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)12-3-1-10(2-4-12)9-22(15(20)23)13-5-6-14-11(7-13)8-21-24-14/h1-8H,9H2,(H2,20,23)
InChIKeyNGGQKZCYQOZYJC-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.40
Rot. Bonds3

About 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 174498338) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID174498338
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc2sncc2c1
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)12-3-1-10(2-4-12)9-22(15(20)23)13-5-6-14-11(7-13)8-21-24-14/h1-8H,9H2,(H2,20,23)
InChIKeyNGGQKZCYQOZYJC-UHFFFAOYSA-N
XLogP4.40
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 174498338) is 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is NC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc2sncc2c1.
What is the InChIKey of 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is NGGQKZCYQOZYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c17-16(18,19)12-3-1-10(2-4-12)9-22(15(20)23)13-5-6-14-11(7-13)8-21-24-14/h1-8H,9H2,(H2,20,23).
What are the key properties of 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 351.35 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 174498338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).