3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea

C25H34F2N6O — CID 57152046

IUPAC3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea
SMILES[H]/N=C(\N(C(=O)NC(C)(C)C)/C(=N/[H])N(C)c1c(C)cc(F)cc1C)N(C)c1c(C)cc(F)cc1C
InChIInChI=1S/C25H34F2N6O/c1-14-10-18(26)11-15(2)20(14)31(8)22(28)33(24(34)30-25(5,6)7)23(29)32(9)21-16(3)12-19(27)13-17(21)4/h10-13,28-29H,1-9H3,(H,30,34)/b28-22-,29-23+
InChIKeyCZEODYIDQXXCCN-XWFWGDPBSA-N
MW472.58 g/mol
LogP5.45
Rot. Bonds2

About 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea

3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea (PubChem CID 57152046) has the molecular formula C25H34F2N6O and a molecular weight of 472.58 g/mol. Its IUPAC name is 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea
PubChem CID57152046
Molecular FormulaC25H34F2N6O
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea
SMILES[H]/N=C(\N(C(=O)NC(C)(C)C)/C(=N/[H])N(C)c1c(C)cc(F)cc1C)N(C)c1c(C)cc(F)cc1C
InChIInChI=1S/C25H34F2N6O/c1-14-10-18(26)11-15(2)20(14)31(8)22(28)33(24(34)30-25(5,6)7)23(29)32(9)21-16(3)12-19(27)13-17(21)4/h10-13,28-29H,1-9H3,(H,30,34)/b28-22-,29-23+
InChIKeyCZEODYIDQXXCCN-XWFWGDPBSA-N
XLogP5.45
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea?
The IUPAC name of 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea (CID 57152046) is 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea.
What is the SMILES notation for 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea?
The canonical SMILES for 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea is [H]/N=C(\N(C(=O)NC(C)(C)C)/C(=N/[H])N(C)c1c(C)cc(F)cc1C)N(C)c1c(C)cc(F)cc1C.
What is the InChIKey of 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea?
The InChIKey is CZEODYIDQXXCCN-XWFWGDPBSA-N. The full InChI is InChI=1S/C25H34F2N6O/c1-14-10-18(26)11-15(2)20(14)31(8)22(28)33(24(34)30-25(5,6)7)23(29)32(9)21-16(3)12-19(27)13-17(21)4/h10-13,28-29H,1-9H3,(H,30,34)/b28-22-,29-23+.
What are the key properties of 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea?
3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea has a molecular weight of 472.58 g/mol, XLogP of 5.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea is sourced from PubChem (CID 57152046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).