3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea

C18H19FN2OS2 — CID 78875031

IUPAC3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1cccc(F)c1)C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C18H19FN2OS2/c1-21(12-13-4-2-6-15(19)10-13)18(22)20-16-7-3-5-14(11-16)17-23-8-9-24-17/h2-7,10-11,17H,8-9,12H2,1H3,(H,20,22)
InChIKeyRBNFAMLLEAJKDD-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.97
Rot. Bonds4

About 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea

3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea (PubChem CID 78875031) has the molecular formula C18H19FN2OS2 and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
PubChem CID78875031
Molecular FormulaC18H19FN2OS2
Molecular Weight362.50 g/mol
Exact Mass362.09
IUPAC Name3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1cccc(F)c1)C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C18H19FN2OS2/c1-21(12-13-4-2-6-15(19)10-13)18(22)20-16-7-3-5-14(11-16)17-23-8-9-24-17/h2-7,10-11,17H,8-9,12H2,1H3,(H,20,22)
InChIKeyRBNFAMLLEAJKDD-UHFFFAOYSA-N
XLogP4.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 86988170
1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86988074
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986919
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 42989440
3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86987977
N-[4-fluoro-3-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]phenyl]acetamide
CID 86988362
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 86988801
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylsulfanylacetamide
CID 35368286

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea (CID 78875031) is 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea is CN(Cc1cccc(F)c1)C(=O)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is RBNFAMLLEAJKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS2/c1-21(12-13-4-2-6-15(19)10-13)18(22)20-16-7-3-5-14(11-16)17-23-8-9-24-17/h2-7,10-11,17H,8-9,12H2,1H3,(H,20,22).
What are the key properties of 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea?
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 362.50 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 78875031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).