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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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).