1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate

C7H19N3O2S — CID 162094080

IUPAC1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate
SMILESC.CNC(=O)NC.CNC(=O)SC
InChIInChI=1S/C3H8N2O.C3H7NOS.CH4/c1-4-3(6)5-2;1-4-3(5)6-2;/h1-2H3,(H2,4,5,6);1-2H3,(H,4,5);1H4
InChIKeyZDZVTGIZWOBNEQ-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.87
Rot. Bonds

About 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate

1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate (PubChem CID 162094080) has the molecular formula C7H19N3O2S and a molecular weight of 209.31 g/mol. Its IUPAC name is 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate.

Molecular Properties

Compound Name1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate
PubChem CID162094080
Molecular FormulaC7H19N3O2S
Molecular Weight209.31 g/mol
Exact Mass209.12
IUPAC Name1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate
SMILESC.CNC(=O)NC.CNC(=O)SC
InChIInChI=1S/C3H8N2O.C3H7NOS.CH4/c1-4-3(6)5-2;1-4-3(5)6-2;/h1-2H3,(H2,4,5,6);1-2H3,(H,4,5);1H4
InChIKeyZDZVTGIZWOBNEQ-UHFFFAOYSA-N
XLogP0.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1'-(Sulfanediyldimethanediyl)diurea
CID 225982
S-methyl N-methyl-N-(methylcarbamoyl)carbamothioate
CID 13756954
N-[formamido(methylsulfanyl)methyl]formamide
CID 22988482
1-Methyl-3-(methylsulfanylmethyl)urea
CID 23386907
Methylsulfanylmethylurea
CID 55289703
[(Carbamoylamino)-methylsulfanylmethyl]urea
CID 88026087
1,1-Dimethyl-3-(methylsulfanylmethyl)urea
CID 155087925
1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate
CID 159224113
methane;bis(S-methyl N-methylcarbamothioate)
CID 159907425
S-methyl N-(methylcarbamoyl)carbamothioate
CID 55286187
N,N'-Bis[(methylsulfanyl)methyl]urea
CID 130010993

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate?
The IUPAC name of 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate (CID 162094080) is 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate.
What is the SMILES notation for 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate?
The canonical SMILES for 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate is C.CNC(=O)NC.CNC(=O)SC.
What is the InChIKey of 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate?
The InChIKey is ZDZVTGIZWOBNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O.C3H7NOS.CH4/c1-4-3(6)5-2;1-4-3(5)6-2;/h1-2H3,(H2,4,5,6);1-2H3,(H,4,5);1H4.
What are the key properties of 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate?
1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate has a molecular weight of 209.31 g/mol, XLogP of 0.87, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylurea;methane;S-methyl N-methylcarbamothioate is sourced from PubChem (CID 162094080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).