1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea

C21H16FN3OS — CID 121082406

IUPAC1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
SMILESO=C(Nc1nc2c(F)cccc2s1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16FN3OS/c22-16-12-7-13-17-19(16)24-21(27-17)25-20(26)23-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,18H,(H2,23,24,25,26)
InChIKeyKHPJISHQNLRWKG-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.35
Rot. Bonds4

About 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea

1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea (PubChem CID 121082406) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
PubChem CID121082406
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
SMILESO=C(Nc1nc2c(F)cccc2s1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16FN3OS/c22-16-12-7-13-17-19(16)24-21(27-17)25-20(26)23-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,18H,(H2,23,24,25,26)
InChIKeyKHPJISHQNLRWKG-UHFFFAOYSA-N
XLogP5.35
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7193186
1-(4-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 121082399
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 7193259
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid
CID 82192868
N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 7193256
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7193216
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methoxyacetamide
CID 53269300
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082734
2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 134699243
1-(4-ethyl-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)urea
CID 121082547
1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121082762

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea (CID 121082406) is 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea is O=C(Nc1nc2c(F)cccc2s1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea?
The InChIKey is KHPJISHQNLRWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c22-16-12-7-13-17-19(16)24-21(27-17)25-20(26)23-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,18H,(H2,23,24,25,26).
What are the key properties of 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea?
1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea has a molecular weight of 377.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121082406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).