1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea

C15H19N3O — CID 146603384

IUPAC1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea
SMILESC=NC(=O)Nc1c(C(C)C)cc(C#N)cc1C(C)C
InChIInChI=1S/C15H19N3O/c1-9(2)12-6-11(8-16)7-13(10(3)4)14(12)18-15(19)17-5/h6-7,9-10H,5H2,1-4H3,(H,18,19)
InChIKeySSACMDDQXJPUIB-UHFFFAOYSA-N
MW257.34 g/mol
LogP4.04
Rot. Bonds3

About 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea

1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea (PubChem CID 146603384) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea.

Molecular Properties

Compound Name1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea
PubChem CID146603384
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea
SMILESC=NC(=O)Nc1c(C(C)C)cc(C#N)cc1C(C)C
InChIInChI=1S/C15H19N3O/c1-9(2)12-6-11(8-16)7-13(10(3)4)14(12)18-15(19)17-5/h6-7,9-10H,5H2,1-4H3,(H,18,19)
InChIKeySSACMDDQXJPUIB-UHFFFAOYSA-N
XLogP4.04
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 146450733
1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane
CID 158522542
1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 137453039
3,4,5-tri(propan-2-yl)benzonitrile
CID 142404502
1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 137453194
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461748
CID 153389752
CID 153389752
4-fluoro-2,6-di(propan-2-yl)-N-prop-1-en-2-ylaniline
CID 142522948
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
CID 167147932
2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid
CID 175103449
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
CID 141177242

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea?
The IUPAC name of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea (CID 146603384) is 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea.
What is the SMILES notation for 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea?
The canonical SMILES for 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea is C=NC(=O)Nc1c(C(C)C)cc(C#N)cc1C(C)C.
What is the InChIKey of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea?
The InChIKey is SSACMDDQXJPUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-9(2)12-6-11(8-16)7-13(10(3)4)14(12)18-15(19)17-5/h6-7,9-10H,5H2,1-4H3,(H,18,19).
What are the key properties of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea?
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea has a molecular weight of 257.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea is sourced from PubChem (CID 146603384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).