1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea

C17H21N3O2S — CID 144597668

IUPAC1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
SMILESCSc1cccc(NC(=O)N(C)N)c1COc1ccccc1C
InChIInChI=1S/C17H21N3O2S/c1-12-7-4-5-9-15(12)22-11-13-14(19-17(21)20(2)18)8-6-10-16(13)23-3/h4-10H,11,18H2,1-3H3,(H,19,21)
InChIKeyFOLABWSGUOGEIY-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.63
Rot. Bonds5

About 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea

1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea (PubChem CID 144597668) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea.

Molecular Properties

Compound Name1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
PubChem CID144597668
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
SMILESCSc1cccc(NC(=O)N(C)N)c1COc1ccccc1C
InChIInChI=1S/C17H21N3O2S/c1-12-7-4-5-9-15(12)22-11-13-14(19-17(21)20(2)18)8-6-10-16(13)23-3/h4-10H,11,18H2,1-3H3,(H,19,21)
InChIKeyFOLABWSGUOGEIY-UHFFFAOYSA-N
XLogP3.63
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea?
The IUPAC name of 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea (CID 144597668) is 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea.
What is the SMILES notation for 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea?
The canonical SMILES for 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea is CSc1cccc(NC(=O)N(C)N)c1COc1ccccc1C.
What is the InChIKey of 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea?
The InChIKey is FOLABWSGUOGEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-7-4-5-9-15(12)22-11-13-14(19-17(21)20(2)18)8-6-10-16(13)23-3/h4-10H,11,18H2,1-3H3,(H,19,21).
What are the key properties of 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea?
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea has a molecular weight of 331.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea is sourced from PubChem (CID 144597668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).