[[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea

C10H13FN4O3S — CID 168533556

IUPAC[[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea
SMILESCN(C)S(=O)(=O)c1cc(C=NNC(N)=O)ccc1F
InChIInChI=1S/C10H13FN4O3S/c1-15(2)19(17,18)9-5-7(3-4-8(9)11)6-13-14-10(12)16/h3-6H,1-2H3,(H3,12,14,16)
InChIKeyPHVIHLJNSHNLFJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.08
Rot. Bonds4

About [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea

[[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea (PubChem CID 168533556) has the molecular formula C10H13FN4O3S and a molecular weight of 288.30 g/mol. Its IUPAC name is [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea
PubChem CID168533556
Molecular FormulaC10H13FN4O3S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC Name[[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea
SMILESCN(C)S(=O)(=O)c1cc(C=NNC(N)=O)ccc1F
InChIInChI=1S/C10H13FN4O3S/c1-15(2)19(17,18)9-5-7(3-4-8(9)11)6-13-14-10(12)16/h3-6H,1-2H3,(H3,12,14,16)
InChIKeyPHVIHLJNSHNLFJ-UHFFFAOYSA-N
XLogP0.08
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]guanidine
CID 168591730
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
2-fluoro-5-formyl-N,N-dimethylbenzenesulfonamide
CID 11831261
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[(2,3,6-trifluorophenyl)methylideneamino]urea
CID 168531688
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
CID 54483879
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
3-[(carbamoylhydrazinylidene)methyl]-N,N-dimethylbenzamide
CID 168533468
[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532139
[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533259
[[4-[(3,4-difluorophenyl)methoxy]-3-fluorophenyl]methylideneamino]urea
CID 168532203

Frequently Asked Questions

What is the IUPAC name of [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea?
The IUPAC name of [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea (CID 168533556) is [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea?
The canonical SMILES for [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea is CN(C)S(=O)(=O)c1cc(C=NNC(N)=O)ccc1F.
What is the InChIKey of [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea?
The InChIKey is PHVIHLJNSHNLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O3S/c1-15(2)19(17,18)9-5-7(3-4-8(9)11)6-13-14-10(12)16/h3-6H,1-2H3,(H3,12,14,16).
What are the key properties of [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea?
[[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea has a molecular weight of 288.30 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]urea is sourced from PubChem (CID 168533556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).