1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane

C19H27FN4O2S — CID 144934037

IUPAC1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane
SMILESCCc1cccc(N(N)C(=O)N(C)N)c1CSc1ccccc1F.COC
InChIInChI=1S/C17H21FN4OS.C2H6O/c1-3-12-7-6-9-15(22(20)17(23)21(2)19)13(12)11-24-16-10-5-4-8-14(16)18;1-3-2/h4-10H,3,11,19-20H2,1-2H3;1-2H3
InChIKeyBZJHRINWHAUFSP-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.55
Rot. Bonds5

About 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane

1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane (PubChem CID 144934037) has the molecular formula C19H27FN4O2S and a molecular weight of 394.52 g/mol. Its IUPAC name is 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane.

Molecular Properties

Compound Name1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane
PubChem CID144934037
Molecular FormulaC19H27FN4O2S
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC Name1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane
SMILESCCc1cccc(N(N)C(=O)N(C)N)c1CSc1ccccc1F.COC
InChIInChI=1S/C17H21FN4OS.C2H6O/c1-3-12-7-6-9-15(22(20)17(23)21(2)19)13(12)11-24-16-10-5-4-8-14(16)18;1-3-2/h4-10H,3,11,19-20H2,1-2H3;1-2H3
InChIKeyBZJHRINWHAUFSP-UHFFFAOYSA-N
XLogP3.55
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]urea
CID 134556977
1-[2-[[N-[2-(3-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 142358808
1-methyl-4-[3-methyl-2-[[C-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 142358827
1,3-Diamino-1-[3-ethyl-2-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]urea
CID 144838061
1,3-diamino-1-[2-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-3-methylphenyl]-3-methylurea
CID 144838080
1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-thiophen-2-ylethenyl]phenyl]urea
CID 144838681
1,3-Diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea
CID 144933234
1,3-Diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea
CID 144933240
N-amino-N-methylformamide;1-[2-[(2,5-diethylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylhydrazine
CID 144933296
1-Amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea
CID 144933308
1,3-Diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane
CID 144934030
1,3-Diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane
CID 144934034

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane?
The IUPAC name of 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane (CID 144934037) is 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane.
What is the SMILES notation for 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane?
The canonical SMILES for 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane is CCc1cccc(N(N)C(=O)N(C)N)c1CSc1ccccc1F.COC.
What is the InChIKey of 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane?
The InChIKey is BZJHRINWHAUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS.C2H6O/c1-3-12-7-6-9-15(22(20)17(23)21(2)19)13(12)11-24-16-10-5-4-8-14(16)18;1-3-2/h4-10H,3,11,19-20H2,1-2H3;1-2H3.
What are the key properties of 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane?
1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane has a molecular weight of 394.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane is sourced from PubChem (CID 144934037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).