1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea

C11H15FN4O2 — CID 155236406

IUPAC1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
SMILESC=Cc1c(F)ccc(N(N)C(=O)N(C)N)c1CO
InChIInChI=1S/C11H15FN4O2/c1-3-7-8(6-17)10(5-4-9(7)12)16(14)11(18)15(2)13/h3-5,17H,1,6,13-14H2,2H3
InChIKeyLARVORCQXOMIEK-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.57
Rot. Bonds3

About 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea

1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea (PubChem CID 155236406) has the molecular formula C11H15FN4O2 and a molecular weight of 254.27 g/mol. Its IUPAC name is 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
PubChem CID155236406
Molecular FormulaC11H15FN4O2
Molecular Weight254.27 g/mol
Exact Mass254.12
IUPAC Name1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
SMILESC=Cc1c(F)ccc(N(N)C(=O)N(C)N)c1CO
InChIInChI=1S/C11H15FN4O2/c1-3-7-8(6-17)10(5-4-9(7)12)16(14)11(18)15(2)13/h3-5,17H,1,6,13-14H2,2H3
InChIKeyLARVORCQXOMIEK-UHFFFAOYSA-N
XLogP0.57
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.57
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'}

Analyze 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[amino(methyl)amino]-2-ethenyl-3-fluorophenyl]methanol
CID 144830615
1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
CID 155236373
1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea
CID 129110145
1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea
CID 155236408
[6-[amino(methyl)amino]-2-ethylsulfanyl-3-fluorophenyl]methanol
CID 144830623
1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea
CID 144830596
[2-[amino(methyl)amino]-6-fluorophenyl]methanol
CID 144830729
1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea
CID 155236379
1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 146631802
1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
CID 144597871
2-ethenyl-6-fluoro-N-[2-(hydroxymethyl)-3-methylphenyl]-N-methylbenzamide
CID 126636286
2-(2,4-dichlorophenyl)-N-methylacetohydrazide
CID 116844869

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea (CID 155236406) is 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea is C=Cc1c(F)ccc(N(N)C(=O)N(C)N)c1CO.
What is the InChIKey of 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea?
The InChIKey is LARVORCQXOMIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O2/c1-3-7-8(6-17)10(5-4-9(7)12)16(14)11(18)15(2)13/h3-5,17H,1,6,13-14H2,2H3.
What are the key properties of 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea?
1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea has a molecular weight of 254.27 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea is sourced from PubChem (CID 155236406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).