1-butan-2-yl-3-methanimidoylurea

C6H13N3O — CID 137469676

IUPAC1-butan-2-yl-3-methanimidoylurea
SMILES[H]/N=C/NC(=O)NC(C)CC
InChIInChI=1S/C6H13N3O/c1-3-5(2)9-6(10)8-4-7/h4-5H,3H2,1-2H3,(H3,7,8,9,10)
InChIKeyUONXBPHUZGUPHK-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.69
Rot. Bonds3

About 1-butan-2-yl-3-methanimidoylurea

1-butan-2-yl-3-methanimidoylurea (PubChem CID 137469676) has the molecular formula C6H13N3O and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-butan-2-yl-3-methanimidoylurea.

Molecular Properties

Compound Name1-butan-2-yl-3-methanimidoylurea
PubChem CID137469676
Molecular FormulaC6H13N3O
Molecular Weight143.19 g/mol
Exact Mass143.11
IUPAC Name1-butan-2-yl-3-methanimidoylurea
SMILES[H]/N=C/NC(=O)NC(C)CC
InChIInChI=1S/C6H13N3O/c1-3-5(2)9-6(10)8-4-7/h4-5H,3H2,1-2H3,(H3,7,8,9,10)
InChIKeyUONXBPHUZGUPHK-UHFFFAOYSA-N
XLogP0.69
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sec-Butylurea
CID 12715
N-Butan-2-yl-N'-methylurea
CID 306519
1-Methyl-3-propan-2-ylurea
CID 12829086
(1-Methyl-propyl)urea
CID 853796
(r)-(-)-1-s-Butyl-3-methylurea
CID 92140268
Urea, N-[(1R)-1-methylpropyl]-
CID 853797
1-Butan-2-yl-3-ethylurea
CID 11423662
1-Ethyl-3-propan-2-ylurea
CID 13531062
1-Propan-2-yl-3-propylurea
CID 14343341
1-Butan-2-yl-3-methylideneurea
CID 87490518
1-[(2S)-butan-2-yl]-3-methylurea
CID 92140269
Methanidyl(propan-2-ylcarbamoyl)azanium
CID 123971316

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-methanimidoylurea?
The IUPAC name of 1-butan-2-yl-3-methanimidoylurea (CID 137469676) is 1-butan-2-yl-3-methanimidoylurea.
What is the SMILES notation for 1-butan-2-yl-3-methanimidoylurea?
The canonical SMILES for 1-butan-2-yl-3-methanimidoylurea is [H]/N=C/NC(=O)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-methanimidoylurea?
The InChIKey is UONXBPHUZGUPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O/c1-3-5(2)9-6(10)8-4-7/h4-5H,3H2,1-2H3,(H3,7,8,9,10).
What are the key properties of 1-butan-2-yl-3-methanimidoylurea?
1-butan-2-yl-3-methanimidoylurea has a molecular weight of 143.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-methanimidoylurea is sourced from PubChem (CID 137469676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).