1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea

C9H22N10O2 — CID 157389414

IUPAC1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea
SMILESC/N=C(\N)NC(=O)N/C(N)=N/C.C/N=C(\N)NC(=O)NC
InChIInChI=1S/C5H12N6O.C4H10N4O/c1-8-3(6)10-5(12)11-4(7)9-2;1-6-3(5)8-4(9)7-2/h1-2H3,(H6,6,7,8,9,10,11,12);1-2H3,(H4,5,6,7,8,9)
InChIKeyBLVACXLGPUTYBK-UHFFFAOYSA-N
MW302.34 g/mol
LogP-2.97
Rot. Bonds

About 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea

1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea (PubChem CID 157389414) has the molecular formula C9H22N10O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea.

Molecular Properties

Compound Name1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea
PubChem CID157389414
Molecular FormulaC9H22N10O2
Molecular Weight302.34 g/mol
Exact Mass302.19
IUPAC Name1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea
SMILESC/N=C(\N)NC(=O)N/C(N)=N/C.C/N=C(\N)NC(=O)NC
InChIInChI=1S/C5H12N6O.C4H10N4O/c1-8-3(6)10-5(12)11-4(7)9-2;1-6-3(5)8-4(9)7-2/h1-2H3,(H6,6,7,8,9,10,11,12);1-2H3,(H4,5,6,7,8,9)
InChIKeyBLVACXLGPUTYBK-UHFFFAOYSA-N
XLogP-2.97
TPSA197.40 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.34
LogP ≤ 5-2.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea?
The IUPAC name of 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea (CID 157389414) is 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea.
What is the SMILES notation for 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea?
The canonical SMILES for 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea is C/N=C(\N)NC(=O)N/C(N)=N/C.C/N=C(\N)NC(=O)NC.
What is the InChIKey of 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea?
The InChIKey is BLVACXLGPUTYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N6O.C4H10N4O/c1-8-3(6)10-5(12)11-4(7)9-2;1-6-3(5)8-4(9)7-2/h1-2H3,(H6,6,7,8,9,10,11,12);1-2H3,(H4,5,6,7,8,9).
What are the key properties of 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea?
1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea has a molecular weight of 302.34 g/mol, XLogP of -2.97, 0 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(N'-methylcarbamimidoyl)urea;1-methyl-3-(N'-methylcarbamimidoyl)urea is sourced from PubChem (CID 157389414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).