dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)

C30H68N6O12S — CID 163824023

IUPACdimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)
SMILESC.CC(C)NC(=O)NC(C)C.CC(C)NC(=S)NC(C)C.CNC(=O)OC.CNC(=O)OC.COC(=O)OC.COC(C)=O.COC(C)=O
InChIInChI=1S/C7H16N2O.C7H16N2S.2C3H7NO2.C3H6O3.2C3H6O2.CH4/c2*1-5(2)8-7(10)9-6(3)4;2*1-4-3(5)6-2;1-5-3(4)6-2;2*1-3(4)5-2;/h2*5-6H,1-4H3,(H2,8,9,10);2*1-2H3,(H,4,5);1-2H3;2*1-2H3;1H4
InChIKeyNXVUZTIQNKITDL-UHFFFAOYSA-N
MW736.97 g/mol
LogP3.71
Rot. Bonds4

About dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)

dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate) (PubChem CID 163824023) has the molecular formula C30H68N6O12S and a molecular weight of 736.97 g/mol. Its IUPAC name is dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate).

Molecular Properties

Compound Namedimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)
PubChem CID163824023
Molecular FormulaC30H68N6O12S
Molecular Weight736.97 g/mol
Exact Mass736.46
IUPAC Namedimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)
SMILESC.CC(C)NC(=O)NC(C)C.CC(C)NC(=S)NC(C)C.CNC(=O)OC.CNC(=O)OC.COC(=O)OC.COC(C)=O.COC(C)=O
InChIInChI=1S/C7H16N2O.C7H16N2S.2C3H7NO2.C3H6O3.2C3H6O2.CH4/c2*1-5(2)8-7(10)9-6(3)4;2*1-4-3(5)6-2;1-5-3(4)6-2;2*1-3(4)5-2;/h2*5-6H,1-4H3,(H2,8,9,10);2*1-2H3,(H,4,5);1-2H3;2*1-2H3;1H4
InChIKeyNXVUZTIQNKITDL-UHFFFAOYSA-N
XLogP3.71
TPSA229.98 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.97
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)?
The IUPAC name of 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) is dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate).
What is the SMILES notation for dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)?
The canonical SMILES for dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate) is C.CC(C)NC(=O)NC(C)C.CC(C)NC(=S)NC(C)C.CNC(=O)OC.CNC(=O)OC.COC(=O)OC.COC(C)=O.COC(C)=O.
What is the InChIKey of dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)?
The InChIKey is NXVUZTIQNKITDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O.C7H16N2S.2C3H7NO2.C3H6O3.2C3H6O2.CH4/c2*1-5(2)8-7(10)9-6(3)4;2*1-4-3(5)6-2;1-5-3(4)6-2;2*1-3(4)5-2;/h2*5-6H,1-4H3,(H2,8,9,10);2*1-2H3,(H,4,5);1-2H3;2*1-2H3;1H4.
What are the key properties of dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)?
dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate) has a molecular weight of 736.97 g/mol, XLogP of 3.71, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate) is sourced from PubChem (CID 163824023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).