[[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea

C12H17N3O2 — CID 3357309

IUPAC[[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea
SMILESCc1cc(C)c(CO)c(C)c1C=NNC(N)=O
InChIInChI=1S/C12H17N3O2/c1-7-4-8(2)11(6-16)9(3)10(7)5-14-15-12(13)17/h4-5,16H,6H2,1-3H3,(H3,13,15,17)
InChIKeyKFHJWEOXMKYMCU-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.11
Rot. Bonds3

About [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea

[[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea (PubChem CID 3357309) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea
PubChem CID3357309
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name[[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea
SMILESCc1cc(C)c(CO)c(C)c1C=NNC(N)=O
InChIInChI=1S/C12H17N3O2/c1-7-4-8(2)11(6-16)9(3)10(7)5-14-15-12(13)17/h4-5,16H,6H2,1-3H3,(H3,13,15,17)
InChIKeyKFHJWEOXMKYMCU-UHFFFAOYSA-N
XLogP1.11
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[(Z)-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea
CID 6183392
[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]urea
CID 168533781
[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]urea
CID 136727835
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]urea
CID 168531915
N,N'-bis[(2,4,6-trimethylphenyl)methylideneamino]hexanediamide
CID 5110124
[(E)-(5-fluoro-2-methylphenyl)methylideneamino]urea
CID 103942661
[(2,4-dichloro-5-methylphenyl)methylideneamino]urea
CID 168532506
[(2,4-difluoro-5-methylphenyl)methylideneamino]urea
CID 168532545
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
[(E)-(4-chloro-2-methylphenyl)methylideneamino]urea
CID 103846300
[(Z)-(4,5-dimethoxy-2-methylphenyl)methylideneamino]urea
CID 124643941
[(Z)-(4-chloro-2,6-diiodophenyl)methylideneamino]urea
CID 154707892

Frequently Asked Questions

What is the IUPAC name of [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea?
The IUPAC name of [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea (CID 3357309) is [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea.
What is the SMILES notation for [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea?
The canonical SMILES for [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea is Cc1cc(C)c(CO)c(C)c1C=NNC(N)=O.
What is the InChIKey of [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea?
The InChIKey is KFHJWEOXMKYMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7-4-8(2)11(6-16)9(3)10(7)5-14-15-12(13)17/h4-5,16H,6H2,1-3H3,(H3,13,15,17).
What are the key properties of [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea?
[[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea has a molecular weight of 235.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea is sourced from PubChem (CID 3357309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).