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

C17H24N4O2S — CID 144597667

IUPAC1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane
SMILESCSc1cccc(NC(=O)N(C)N)c1COc1ccccc1C.N
InChIInChI=1S/C17H21N3O2S.H3N/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);1H3
InChIKeyYZLFTTCZOIDSHR-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.80
Rot. Bonds5

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

1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane (PubChem CID 144597667) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane.

Molecular Properties

Compound Name1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane
PubChem CID144597667
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane
SMILESCSc1cccc(NC(=O)N(C)N)c1COc1ccccc1C.N
InChIInChI=1S/C17H21N3O2S.H3N/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);1H3
InChIKeyYZLFTTCZOIDSHR-UHFFFAOYSA-N
XLogP3.80
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.80
H-Bond Donors ≤ 53
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-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
CID 144597668
1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
CID 129110314
1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea
CID 129109909
1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea
CID 144659552
1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea
CID 129110080
1-amino-3-[3-methoxy-2-[[2-methyl-4-(4-methylpyrazol-1-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 129109863
1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 129109811
1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol
CID 144659480
3-fluoro-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144784976
1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea
CID 144659482
3-methoxy-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144738896
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane?
The IUPAC name of 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane (CID 144597667) is 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane.
What is the SMILES notation for 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane?
The canonical SMILES for 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane is CSc1cccc(NC(=O)N(C)N)c1COc1ccccc1C.N.
What is the InChIKey of 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane?
The InChIKey is YZLFTTCZOIDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.H3N/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);1H3.
What are the key properties of 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane?
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane has a molecular weight of 348.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane is sourced from PubChem (CID 144597667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).