[amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea

C12H20N4O3S — CID 146612218

IUPAC[amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea
SMILESCOCCN(C)Cc1ccc(S(N)(=O)=NC(N)=O)cc1
InChIInChI=1S/C12H20N4O3S/c1-16(7-8-19-2)9-10-3-5-11(6-4-10)20(14,18)15-12(13)17/h3-6H,7-9H2,1-2H3,(H4,13,14,15,17,18)
InChIKeySSDCPGBMXQKROX-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.54
Rot. Bonds6

About [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea

[amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea (PubChem CID 146612218) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name[amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea
PubChem CID146612218
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name[amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea
SMILESCOCCN(C)Cc1ccc(S(N)(=O)=NC(N)=O)cc1
InChIInChI=1S/C12H20N4O3S/c1-16(7-8-19-2)9-10-3-5-11(6-4-10)20(14,18)15-12(13)17/h3-6H,7-9H2,1-2H3,(H4,13,14,15,17,18)
InChIKeySSDCPGBMXQKROX-UHFFFAOYSA-N
XLogP0.54
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-N-methylethanamine
CID 171480765
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 22951575
ethane;2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 143902975
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenesulfonamide
CID 47294827
4-[2-[benzyl(methyl)amino]ethoxy]benzenesulfonamide
CID 34600685
N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155
2-methoxy-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 70831051
2-[4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]acetohydrazide
CID 105351790
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
N-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethyl]-2-methylpropan-2-amine
CID 105347551
N-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 62448969

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea?
The IUPAC name of [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea (CID 146612218) is [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea is COCCN(C)Cc1ccc(S(N)(=O)=NC(N)=O)cc1.
What is the InChIKey of [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea?
The InChIKey is SSDCPGBMXQKROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-16(7-8-19-2)9-10-3-5-11(6-4-10)20(14,18)15-12(13)17/h3-6H,7-9H2,1-2H3,(H4,13,14,15,17,18).
What are the key properties of [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea?
[amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea has a molecular weight of 300.38 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 146612218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).