ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea

C14H24N2O8S2 — CID 174650306

IUPACethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea
SMILESCC(C)COc1ccc(CNC(N)=O)cc1.CC(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H18N2O2.C2H6O6S2/c1-9(2)8-16-11-5-3-10(4-6-11)7-14-12(13)15;1-2(9(3,4)5)10(6,7)8/h3-6,9H,7-8H2,1-2H3,(H3,13,14,15);2H,1H3,(H,3,4,5)(H,6,7,8)
InChIKeyMTKAATQCZBHXSD-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.00
Rot. Bonds7

About ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea

ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea (PubChem CID 174650306) has the molecular formula C14H24N2O8S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea.

Molecular Properties

Compound Nameethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea
PubChem CID174650306
Molecular FormulaC14H24N2O8S2
Molecular Weight412.49 g/mol
Exact Mass412.10
IUPAC Nameethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea
SMILESCC(C)COc1ccc(CNC(N)=O)cc1.CC(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H18N2O2.C2H6O6S2/c1-9(2)8-16-11-5-3-10(4-6-11)7-14-12(13)15;1-2(9(3,4)5)10(6,7)8/h3-6,9H,7-8H2,1-2H3,(H3,13,14,15);2H,1H3,(H,3,4,5)(H,6,7,8)
InChIKeyMTKAATQCZBHXSD-UHFFFAOYSA-N
XLogP1.00
TPSA173.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 175674842
1,1-diethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 60547827
1-tert-butyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 110774962
N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide
CID 47372852
4-(2-methylpropoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911075
N-[[4-(2-methylpropoxy)phenyl]methyl]furan-2-carboxamide
CID 110781155
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7284211
1,2-dimethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110913272
3-[4-(2-methylpropoxy)phenyl]propanehydrazide
CID 164513636
N-benzyl-4-(2-methylpropoxy)benzenesulfonamide
CID 826388
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194215

Frequently Asked Questions

What is the IUPAC name of ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea?
The IUPAC name of ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea (CID 174650306) is ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea.
What is the SMILES notation for ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea?
The canonical SMILES for ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea is CC(C)COc1ccc(CNC(N)=O)cc1.CC(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea?
The InChIKey is MTKAATQCZBHXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C2H6O6S2/c1-9(2)8-16-11-5-3-10(4-6-11)7-14-12(13)15;1-2(9(3,4)5)10(6,7)8/h3-6,9H,7-8H2,1-2H3,(H3,13,14,15);2H,1H3,(H,3,4,5)(H,6,7,8).
What are the key properties of ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea?
ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea has a molecular weight of 412.49 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea is sourced from PubChem (CID 174650306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).