1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea

C15H15FN2OS — CID 88847482

IUPAC1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea
SMILESCN(C(=O)N(F)CSc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15FN2OS/c1-17(13-8-4-2-5-9-13)15(19)18(16)12-20-14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyDTJKJPANTRGKPY-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.18
Rot. Bonds4

About 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea

1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea (PubChem CID 88847482) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea.

Molecular Properties

Compound Name1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea
PubChem CID88847482
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea
SMILESCN(C(=O)N(F)CSc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15FN2OS/c1-17(13-8-4-2-5-9-13)15(19)18(16)12-20-14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyDTJKJPANTRGKPY-UHFFFAOYSA-N
XLogP4.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-methyl-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821073
1,3-dimethyl-1-phenyl-3-sulfanylurea
CID 88793984
N-methyl-N-[methyl(phenyl)carbamoyl]acetamide
CID 59917803
1-methyl-1-phenyl-3,3-dipropylurea
CID 20524964
4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
CID 104698113
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
2-(3-hydroxyphenyl)sulfanyl-N-methyl-N-phenylacetamide
CID 104590375
1-(cyanomethyl)-1,3-dimethyl-3-phenylurea
CID 102316457
2-ethyl-3-hydroxy-N-methyl-N-phenyl-5-phenylsulfanylpentanamide
CID 86107530
1,3-dimethyl-1-naphthalen-1-yl-3-phenylurea
CID 11403549
(2R)-N-ethyl-N,2-diphenyl-2-phenylsulfanylacetamide
CID 884563

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea?
The IUPAC name of 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea (CID 88847482) is 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea.
What is the SMILES notation for 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea?
The canonical SMILES for 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea is CN(C(=O)N(F)CSc1ccccc1)c1ccccc1.
What is the InChIKey of 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea?
The InChIKey is DTJKJPANTRGKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-17(13-8-4-2-5-9-13)15(19)18(16)12-20-14-10-6-3-7-11-14/h2-11H,12H2,1H3.
What are the key properties of 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea?
1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea has a molecular weight of 290.36 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea is sourced from PubChem (CID 88847482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).