1,3-bis[2,6-di(propan-2-yl)phenyl]urea

C25H36N2O — CID 12058189

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H36N2O/c1-15(2)19-11-9-12-20(16(3)4)23(19)26-25(28)27-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18H,1-8H3,(H2,26,27,28)
InChIKeyKFNSIVZZQXAZBI-UHFFFAOYSA-N
MW380.58 g/mol
LogP7.82
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]urea

1,3-bis[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 12058189) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]urea
PubChem CID12058189
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H36N2O/c1-15(2)19-11-9-12-20(16(3)4)23(19)26-25(28)27-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18H,1-8H3,(H2,26,27,28)
InChIKeyKFNSIVZZQXAZBI-UHFFFAOYSA-N
XLogP7.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea
CID 142150395
1-(4-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 4195925
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 21348423
methyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]acetate
CID 162651561
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890372
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103405

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]urea (CID 12058189) is 1,3-bis[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is KFNSIVZZQXAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-15(2)19-11-9-12-20(16(3)4)23(19)26-25(28)27-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18H,1-8H3,(H2,26,27,28).
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]urea?
1,3-bis[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 380.58 g/mol, XLogP of 7.82, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 12058189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).