1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea

C7H15N3O — CID 123706100

IUPAC1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea
SMILESC/N=C(\C)NC(=O)NC(C)C
InChIInChI=1S/C7H15N3O/c1-5(2)9-7(11)10-6(3)8-4/h5H,1-4H3,(H2,8,9,10,11)
InChIKeyKXKITKXUTXRBMQ-UHFFFAOYSA-N
MW157.22 g/mol
LogP0.74
Rot. Bonds1

About 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea

1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea (PubChem CID 123706100) has the molecular formula C7H15N3O and a molecular weight of 157.22 g/mol. Its IUPAC name is 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea
PubChem CID123706100
Molecular FormulaC7H15N3O
Molecular Weight157.22 g/mol
Exact Mass157.12
IUPAC Name1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea
SMILESC/N=C(\C)NC(=O)NC(C)C
InChIInChI=1S/C7H15N3O/c1-5(2)9-7(11)10-6(3)8-4/h5H,1-4H3,(H2,8,9,10,11)
InChIKeyKXKITKXUTXRBMQ-UHFFFAOYSA-N
XLogP0.74
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea?
The IUPAC name of 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea (CID 123706100) is 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea is C/N=C(\C)NC(=O)NC(C)C.
What is the InChIKey of 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea?
The InChIKey is KXKITKXUTXRBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O/c1-5(2)9-7(11)10-6(3)8-4/h5H,1-4H3,(H2,8,9,10,11).
What are the key properties of 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea?
1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea has a molecular weight of 157.22 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(C,N-dimethylcarbonimidoyl)-3-propan-2-ylurea is sourced from PubChem (CID 123706100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).