[[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea

C13H15N3O — CID 7159362

IUPAC[[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea
SMILESCC1=C(C=NNC(N)=O)[C@H](C)c2ccccc21
InChIInChI=1S/C13H15N3O/c1-8-10-5-3-4-6-11(10)9(2)12(8)7-15-16-13(14)17/h3-8H,1-2H3,(H3,14,16,17)/t8-/m1/s1
InChIKeyPRCIILUEVISNEC-MRVPVSSYSA-N
MW229.28 g/mol
LogP2.23
Rot. Bonds2

About [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea

[[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea (PubChem CID 7159362) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea
PubChem CID7159362
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name[[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea
SMILESCC1=C(C=NNC(N)=O)[C@H](C)c2ccccc21
InChIInChI=1S/C13H15N3O/c1-8-10-5-3-4-6-11(10)9(2)12(8)7-15-16-13(14)17/h3-8H,1-2H3,(H3,14,16,17)/t8-/m1/s1
InChIKeyPRCIILUEVISNEC-MRVPVSSYSA-N
XLogP2.23
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea?
The IUPAC name of [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea (CID 7159362) is [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea.
What is the SMILES notation for [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea?
The canonical SMILES for [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea is CC1=C(C=NNC(N)=O)[C@H](C)c2ccccc21.
What is the InChIKey of [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea?
The InChIKey is PRCIILUEVISNEC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8-10-5-3-4-6-11(10)9(2)12(8)7-15-16-13(14)17/h3-8H,1-2H3,(H3,14,16,17)/t8-/m1/s1.
What are the key properties of [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea?
[[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea has a molecular weight of 229.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1,3-dimethyl-1H-inden-2-yl]methylideneamino]urea is sourced from PubChem (CID 7159362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).