1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea

C12H16BrN3O — CID 77107857

IUPAC1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3O/c1-12(2,3)15-11(17)16-14-8-9-4-6-10(13)7-5-9/h4-8H,1-3H3,(H2,15,16,17)/b14-8+
InChIKeyRPGRENHELZLFJL-RIYZIHGNSA-N
MW298.18 g/mol
LogP2.88
Rot. Bonds2

About 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea

1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea (PubChem CID 77107857) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea
PubChem CID77107857
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3O/c1-12(2,3)15-11(17)16-14-8-9-4-6-10(13)7-5-9/h4-8H,1-3H3,(H2,15,16,17)/b14-8+
InChIKeyRPGRENHELZLFJL-RIYZIHGNSA-N
XLogP2.88
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.88
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 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea?
The IUPAC name of 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea (CID 77107857) is 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea.
What is the SMILES notation for 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea?
The canonical SMILES for 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea is CC(C)(C)NC(=O)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea?
The InChIKey is RPGRENHELZLFJL-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-12(2,3)15-11(17)16-14-8-9-4-6-10(13)7-5-9/h4-8H,1-3H3,(H2,15,16,17)/b14-8+.
What are the key properties of 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea?
1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea has a molecular weight of 298.18 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-bromophenyl)methylideneamino]-3-tert-butylurea is sourced from PubChem (CID 77107857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).