1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one

C30H71N11O12S — CID 160789984

IUPAC1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one
SMILESC/N=C(\N)NC.CC(C)=O.CNC(=O)NC.CNC(=O)OC.CNC(=O)OC.CNC(=S)NC.CNC(C)=O.CNC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/C3H9N3.C3H8N2O.C3H8N2S.2C3H7NO2.2C3H7NO.2C3H6O2.C3H6O/c1-5-3(4)6-2;2*1-4-3(6)5-2;2*1-4-3(5)6-2;2*1-3(5)4-2;2*1-3(4)5-2;1-3(2)4/h1-2H3,(H3,4,5,6);2*1-2H3,(H2,4,5,6);2*1-2H3,(H,4,5);2*1-2H3,(H,4,5);2*1-2H3;1-2H3
InChIKeySBSANEOAIXEFGI-UHFFFAOYSA-N
MW810.03 g/mol
LogP-1.19
Rot. Bonds

About 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one

1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one (PubChem CID 160789984) has the molecular formula C30H71N11O12S and a molecular weight of 810.03 g/mol. Its IUPAC name is 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one.

Molecular Properties

Compound Name1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one
PubChem CID160789984
Molecular FormulaC30H71N11O12S
Molecular Weight810.03 g/mol
Exact Mass809.50
IUPAC Name1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one
SMILESC/N=C(\N)NC.CC(C)=O.CNC(=O)NC.CNC(=O)OC.CNC(=O)OC.CNC(=S)NC.CNC(C)=O.CNC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/C3H9N3.C3H8N2O.C3H8N2S.2C3H7NO2.2C3H7NO.2C3H6O2.C3H6O/c1-5-3(4)6-2;2*1-4-3(6)5-2;2*1-4-3(5)6-2;2*1-3(5)4-2;2*1-3(4)5-2;1-3(2)4/h1-2H3,(H3,4,5,6);2*1-2H3,(H2,4,5,6);2*1-2H3,(H,4,5);2*1-2H3,(H,4,5);2*1-2H3;1-2H3
InChIKeySBSANEOAIXEFGI-UHFFFAOYSA-N
XLogP-1.19
TPSA320.13 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.03
LogP ≤ 5-1.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)
CID 163824023
1,2-dimethylguanidine;methanamine
CID 159210195
ethane;bis(methyl N-methylcarbamate)
CID 91355167
methane;bis(methyl N-methylcarbamate)
CID 159560145
1,2-dimethylguanidine;2-methyl-1-(N'-methylcarbamimidoyl)guanidine
CID 160881255
methanamine;bis(N-methylacetamide);propan-2-one
CID 157204854
bis(N-methylacetamide);propan-2-one
CID 158104043
benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine
CID 160982785
dimethyl carbonate;1,3-dimethylurea;methoxymethane;N-methylacetamide;methyl acetate;(methyldisulfanyl)methane;methylsulfanylmethane;tetramethylsilane
CID 161307411
1,3-dimethylthiourea;1,3-dimethylurea;N-methylacetamide;N-methylethanethioamide;methyl 2-(methylamino)-2-oxoacetate;methyl N-methylcarbamate;methyl N-methylcarbamodithioate;S-methyl N-methylcarbamothioate;O-methyl N-methylcarbamothioate;N-methyl-2-oxopropanamide;1,1,3-trimethylurea
CID 159413834
methyl acetate;ruthenium
CID 160799101
1,3-dimethylurea
CID 163366790

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one?
The IUPAC name of 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one (CID 160789984) is 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one.
What is the SMILES notation for 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one?
The canonical SMILES for 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one is C/N=C(\N)NC.CC(C)=O.CNC(=O)NC.CNC(=O)OC.CNC(=O)OC.CNC(=S)NC.CNC(C)=O.CNC(C)=O.COC(C)=O.COC(C)=O.
What is the InChIKey of 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one?
The InChIKey is SBSANEOAIXEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3.C3H8N2O.C3H8N2S.2C3H7NO2.2C3H7NO.2C3H6O2.C3H6O/c1-5-3(4)6-2;2*1-4-3(6)5-2;2*1-4-3(5)6-2;2*1-3(5)4-2;2*1-3(4)5-2;1-3(2)4/h1-2H3,(H3,4,5,6);2*1-2H3,(H2,4,5,6);2*1-2H3,(H,4,5);2*1-2H3,(H,4,5);2*1-2H3;1-2H3.
What are the key properties of 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one?
1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one has a molecular weight of 810.03 g/mol, XLogP of -1.19, 0 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylguanidine;1,3-dimethylthiourea;1,3-dimethylurea;bis(N-methylacetamide);methyl acetate;bis(methyl N-methylcarbamate);propan-2-one is sourced from PubChem (CID 160789984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).