1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea

C22H23F2N5OS — CID 78891238

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea
SMILESCN(Cc1nccn1C(F)F)C(=O)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H23F2N5OS/c1-27(15-20-25-12-14-29(20)21(23)24)22(30)26-11-6-13-28-16-7-2-4-9-18(16)31-19-10-5-3-8-17(19)28/h2-5,7-10,12,14,21H,6,11,13,15H2,1H3,(H,26,30)
InChIKeyJPSIUIMLXVAGNJ-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.11
Rot. Bonds7

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea (PubChem CID 78891238) has the molecular formula C22H23F2N5OS and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea
PubChem CID78891238
Molecular FormulaC22H23F2N5OS
Molecular Weight443.52 g/mol
Exact Mass443.16
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea
SMILESCN(Cc1nccn1C(F)F)C(=O)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H23F2N5OS/c1-27(15-20-25-12-14-29(20)21(23)24)22(30)26-11-6-13-28-16-7-2-4-9-18(16)31-19-10-5-3-8-17(19)28/h2-5,7-10,12,14,21H,6,11,13,15H2,1H3,(H,26,30)
InChIKeyJPSIUIMLXVAGNJ-UHFFFAOYSA-N
XLogP5.11
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
CID 87038968
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(1-phenylethyl)urea
CID 86998907
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 78887315
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea
CID 129392780
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylnaphthalene-2-carboxamide
CID 38342160
2-methyl-3-(methylamino)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 119731854
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 38216175
N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 87008104
2-(4-chlorophenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylacetamide
CID 134044459
4-(dimethylsulfamoyl)-N-(3-phenothiazin-10-ylpropyl)benzamide
CID 55652135
5-amino-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-dimethylbenzamide
CID 120643126
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 87003618

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea (CID 78891238) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea is CN(Cc1nccn1C(F)F)C(=O)NCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea?
The InChIKey is JPSIUIMLXVAGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5OS/c1-27(15-20-25-12-14-29(20)21(23)24)22(30)26-11-6-13-28-16-7-2-4-9-18(16)31-19-10-5-3-8-17(19)28/h2-5,7-10,12,14,21H,6,11,13,15H2,1H3,(H,26,30).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea has a molecular weight of 443.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea is sourced from PubChem (CID 78891238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).