1-[(E)-butan-2-ylideneamino]-3-methylurea

C6H13N3O — CID 55220205

IUPAC1-[(E)-butan-2-ylideneamino]-3-methylurea
SMILESCC/C(C)=N/NC(=O)NC
InChIInChI=1S/C6H13N3O/c1-4-5(2)8-9-6(10)7-3/h4H2,1-3H3,(H2,7,9,10)/b8-5+
InChIKeyAWVXXDLYGJAYFI-VMPITWQZSA-N
MW143.19 g/mol
LogP0.70
Rot. Bonds2

About 1-[(E)-butan-2-ylideneamino]-3-methylurea

1-[(E)-butan-2-ylideneamino]-3-methylurea (PubChem CID 55220205) has the molecular formula C6H13N3O and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-[(E)-butan-2-ylideneamino]-3-methylurea.

Molecular Properties

Compound Name1-[(E)-butan-2-ylideneamino]-3-methylurea
PubChem CID55220205
Molecular FormulaC6H13N3O
Molecular Weight143.19 g/mol
Exact Mass143.11
IUPAC Name1-[(E)-butan-2-ylideneamino]-3-methylurea
SMILESCC/C(C)=N/NC(=O)NC
InChIInChI=1S/C6H13N3O/c1-4-5(2)8-9-6(10)7-3/h4H2,1-3H3,(H2,7,9,10)/b8-5+
InChIKeyAWVXXDLYGJAYFI-VMPITWQZSA-N
XLogP0.70
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(butan-2-ylideneamino)-3-phenylurea
CID 904424
1-[(E)-(1-fluoro-3-oxobutan-2-ylidene)amino]-3-methylurea
CID 155363409
acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)
CID 172928532
tert-butyl N-[(Z)-butan-2-ylideneamino]carbamate
CID 124927744
ethyl (2Z)-2-bromo-2-(methylcarbamoylhydrazinylidene)acetate
CID 15561703
1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea
CID 3736534
1-[(E)-1-aminopropan-2-ylideneamino]-3-ethylurea
CID 58685097
N-(butan-2-ylideneamino)naphthalene-1-carboxamide
CID 4560020
4-amino-N-[(Z)-butan-2-ylideneamino]benzamide
CID 5399430
methyl N-(butan-2-ylideneamino)carbamodithioate
CID 3501146
acetic acid;N-butan-2-ylidenehydroxylamine
CID 175319893
N-butan-2-ylidenehydroxylamine;carbonic acid
CID 87857804

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-butan-2-ylideneamino]-3-methylurea?
The IUPAC name of 1-[(E)-butan-2-ylideneamino]-3-methylurea (CID 55220205) is 1-[(E)-butan-2-ylideneamino]-3-methylurea.
What is the SMILES notation for 1-[(E)-butan-2-ylideneamino]-3-methylurea?
The canonical SMILES for 1-[(E)-butan-2-ylideneamino]-3-methylurea is CC/C(C)=N/NC(=O)NC.
What is the InChIKey of 1-[(E)-butan-2-ylideneamino]-3-methylurea?
The InChIKey is AWVXXDLYGJAYFI-VMPITWQZSA-N. The full InChI is InChI=1S/C6H13N3O/c1-4-5(2)8-9-6(10)7-3/h4H2,1-3H3,(H2,7,9,10)/b8-5+.
What are the key properties of 1-[(E)-butan-2-ylideneamino]-3-methylurea?
1-[(E)-butan-2-ylideneamino]-3-methylurea has a molecular weight of 143.19 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-butan-2-ylideneamino]-3-methylurea is sourced from PubChem (CID 55220205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).