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

C36H82N14O12S6 — CID 159413834

IUPAC1,3-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
SMILESCNC(=O)C(=O)OC.CNC(=O)C(C)=O.CNC(=O)N(C)C.CNC(=O)NC.CNC(=O)OC.CNC(=O)SC.CNC(=S)NC.CNC(=S)OC.CNC(=S)SC.CNC(C)=O.CNC(C)=S
InChIInChI=1S/C4H10N2O.C4H7NO3.C4H7NO2.C3H8N2O.C3H8N2S.C3H7NO2.2C3H7NOS.C3H7NO.C3H7NS2.C3H7NS/c1-5-4(7)6(2)3;1-5-3(6)4(7)8-2;1-3(6)4(7)5-2;2*1-4-3(6)5-2;2*1-4-3(5)6-2;1-4-3(6)5-2;1-3(5)4-2;1-4-3(5)6-2;1-3(5)4-2/h1-3H3,(H,5,7);1-2H3,(H,5,6);1-2H3,(H,5,7);2*1-2H3,(H2,4,5,6);2*1-2H3,(H,4,5);1-2H3,(H,4,6);1-2H3,(H,4,5);1-2H3,(H,4,5);1-2H3,(H,4,5)
InChIKeyLOXJUQALBRSFDC-UHFFFAOYSA-N
MW1095.54 g/mol
LogP-0.67
Rot. Bonds1

About 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

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 (PubChem CID 159413834) has the molecular formula C36H82N14O12S6 and a molecular weight of 1095.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID159413834
Molecular FormulaC36H82N14O12S6
Molecular Weight1095.54 g/mol
Exact Mass1094.46
IUPAC Name1,3-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
SMILESCNC(=O)C(=O)OC.CNC(=O)C(C)=O.CNC(=O)N(C)C.CNC(=O)NC.CNC(=O)OC.CNC(=O)SC.CNC(=S)NC.CNC(=S)OC.CNC(=S)SC.CNC(C)=O.CNC(C)=S
InChIInChI=1S/C4H10N2O.C4H7NO3.C4H7NO2.C3H8N2O.C3H8N2S.C3H7NO2.2C3H7NOS.C3H7NO.C3H7NS2.C3H7NS/c1-5-4(7)6(2)3;1-5-3(6)4(7)8-2;1-3(6)4(7)5-2;2*1-4-3(6)5-2;2*1-4-3(5)6-2;1-4-3(6)5-2;1-3(5)4-2;1-4-3(5)6-2;1-3(5)4-2/h1-3H3,(H,5,7);1-2H3,(H,5,6);1-2H3,(H,5,7);2*1-2H3,(H2,4,5,6);2*1-2H3,(H,4,5);1-2H3,(H,4,6);1-2H3,(H,4,5);1-2H3,(H,4,5);1-2H3,(H,4,5)
InChIKeyLOXJUQALBRSFDC-UHFFFAOYSA-N
XLogP-0.67
TPSA340.95 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.54
LogP ≤ 5-0.67
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(=O)OC.CNC(=O)C(C)=O.CNC(=O)N(C)C.CNC(=O)NC.CNC(=O)OC.CNC(=O)SC.CNC(=S)NC.CNC(=S)OC.CNC(=S)SC.CNC(C)=O.CNC(C)=S.
What is the InChIKey of 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?
The InChIKey is LOXJUQALBRSFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O.C4H7NO3.C4H7NO2.C3H8N2O.C3H8N2S.C3H7NO2.2C3H7NOS.C3H7NO.C3H7NS2.C3H7NS/c1-5-4(7)6(2)3;1-5-3(6)4(7)8-2;1-3(6)4(7)5-2;2*1-4-3(6)5-2;2*1-4-3(5)6-2;1-4-3(6)5-2;1-3(5)4-2;1-4-3(5)6-2;1-3(5)4-2/h1-3H3,(H,5,7);1-2H3,(H,5,6);1-2H3,(H,5,7);2*1-2H3,(H2,4,5,6);2*1-2H3,(H,4,5);1-2H3,(H,4,6);1-2H3,(H,4,5);1-2H3,(H,4,5);1-2H3,(H,4,5).
What are the key properties of 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?
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 has a molecular weight of 1095.54 g/mol, XLogP of -0.67, 1 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159413834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).