1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea

C6H13N5O — CID 174330937

IUPAC1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea
SMILESC/N=C/N(C)C(=O)N/C(N)=N/C
InChIInChI=1S/C6H13N5O/c1-8-4-11(3)6(12)10-5(7)9-2/h4H,1-3H3,(H3,7,9,10,12)/b8-4+
InChIKeyVANJESGSMXDMBA-XBXARRHUSA-N
MW171.20 g/mol
LogP-0.77
Rot. Bonds1

About 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea

1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea (PubChem CID 174330937) has the molecular formula C6H13N5O and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea
PubChem CID174330937
Molecular FormulaC6H13N5O
Molecular Weight171.20 g/mol
Exact Mass171.11
IUPAC Name1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea
SMILESC/N=C/N(C)C(=O)N/C(N)=N/C
InChIInChI=1S/C6H13N5O/c1-8-4-11(3)6(12)10-5(7)9-2/h4H,1-3H3,(H3,7,9,10,12)/b8-4+
InChIKeyVANJESGSMXDMBA-XBXARRHUSA-N
XLogP-0.77
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea?
The IUPAC name of 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea (CID 174330937) is 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea.
What is the SMILES notation for 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea?
The canonical SMILES for 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea is C/N=C/N(C)C(=O)N/C(N)=N/C.
What is the InChIKey of 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea?
The InChIKey is VANJESGSMXDMBA-XBXARRHUSA-N. The full InChI is InChI=1S/C6H13N5O/c1-8-4-11(3)6(12)10-5(7)9-2/h4H,1-3H3,(H3,7,9,10,12)/b8-4+.
What are the key properties of 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea?
1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea has a molecular weight of 171.20 g/mol, XLogP of -0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(N'-methylcarbamimidoyl)-1-(methyliminomethyl)urea is sourced from PubChem (CID 174330937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).