[[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea

C13H16N4O2 — CID 91531695

IUPAC[[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea
SMILESCOc1ccc(C(C#N)C(C)=NNC(N)=O)c(C)c1
InChIInChI=1S/C13H16N4O2/c1-8-6-10(19-3)4-5-11(8)12(7-14)9(2)16-17-13(15)18/h4-6,12H,1-3H3,(H3,15,17,18)
InChIKeyCDOKVPAECKVMGU-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.65
Rot. Bonds4

About [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea

[[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea (PubChem CID 91531695) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea.

Molecular Properties

Compound Name[[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea
PubChem CID91531695
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name[[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea
SMILESCOc1ccc(C(C#N)C(C)=NNC(N)=O)c(C)c1
InChIInChI=1S/C13H16N4O2/c1-8-6-10(19-3)4-5-11(8)12(7-14)9(2)16-17-13(15)18/h4-6,12H,1-3H3,(H3,15,17,18)
InChIKeyCDOKVPAECKVMGU-UHFFFAOYSA-N
XLogP1.65
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea
CID 143055722
(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
CID 97359073
[(E)-1-(3,5-dimethoxyphenyl)ethylideneamino]urea
CID 121221771
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile
CID 121221921
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443
[(Z)-1-(2-fluoro-4-methoxyphenyl)ethylideneamino]urea
CID 137320304
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
CID 121013498
(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
CID 131124943
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625

Frequently Asked Questions

What is the IUPAC name of [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea?
The IUPAC name of [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea (CID 91531695) is [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea.
What is the SMILES notation for [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea?
The canonical SMILES for [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea is COc1ccc(C(C#N)C(C)=NNC(N)=O)c(C)c1.
What is the InChIKey of [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea?
The InChIKey is CDOKVPAECKVMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-6-10(19-3)4-5-11(8)12(7-14)9(2)16-17-13(15)18/h4-6,12H,1-3H3,(H3,15,17,18).
What are the key properties of [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea?
[[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea has a molecular weight of 260.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea is sourced from PubChem (CID 91531695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).