1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea

C10H15FN4O2 — CID 129110145

IUPAC1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea
SMILESCc1ccc(F)c(N(N)C(=O)N(C)N)c1CO
InChIInChI=1S/C10H15FN4O2/c1-6-3-4-8(11)9(7(6)5-16)15(13)10(17)14(2)12/h3-4,16H,5,12-13H2,1-2H3
InChIKeyXABCGDQBEYVVBH-UHFFFAOYSA-N
MW242.25 g/mol
LogP0.23
Rot. Bonds2

About 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea

1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea (PubChem CID 129110145) has the molecular formula C10H15FN4O2 and a molecular weight of 242.25 g/mol. Its IUPAC name is 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea
PubChem CID129110145
Molecular FormulaC10H15FN4O2
Molecular Weight242.25 g/mol
Exact Mass242.12
IUPAC Name1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea
SMILESCc1ccc(F)c(N(N)C(=O)N(C)N)c1CO
InChIInChI=1S/C10H15FN4O2/c1-6-3-4-8(11)9(7(6)5-16)15(13)10(17)14(2)12/h3-4,16H,5,12-13H2,1-2H3
InChIKeyXABCGDQBEYVVBH-UHFFFAOYSA-N
XLogP0.23
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxymethyl-3-methylphenyl)-4-methyl-1,4-dihydrotetrazol-5-one
CID 89881238
1-[4-Fluoro-2-(1-hydroxyethyl)-5-methylphenyl]-4-methyltetrazol-5-one
CID 89864007
1-(2-Hydroxymethyl-3-methyl-6-fluorophenyl)-4-methyl-1,4-dihydrotetrazole-5-one
CID 89875891
1-(2-Hydroxymethyl-3-methyl-4-fluorophenyl)-4-methyl-1,4-dihydrotetrazol-5-one
CID 89875945
1-Amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea
CID 90192874
N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]formamide
CID 90192924
1-[3-(Difluoromethyl)-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986687
1-[3-Fluoro-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986688
1-[2-(Hydroxymethyl)-3-(trifluoromethyl)phenyl]tetrazolidin-5-one
CID 118422280
1-[4-Fluoro-2-(hydroxymethyl)-3-methylphenyl]-4-methyltetrazolidin-5-one
CID 118422319
methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
CID 118459469
1-[3-(Difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 118459479

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea (CID 129110145) is 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea is Cc1ccc(F)c(N(N)C(=O)N(C)N)c1CO.
What is the InChIKey of 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea?
The InChIKey is XABCGDQBEYVVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN4O2/c1-6-3-4-8(11)9(7(6)5-16)15(13)10(17)14(2)12/h3-4,16H,5,12-13H2,1-2H3.
What are the key properties of 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea?
1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea has a molecular weight of 242.25 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 129110145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).