1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea

C26H42N4OS — CID 10527891

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCCCCCCCc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)s1
InChIInChI=1S/C26H42N4OS/c1-6-7-8-9-10-11-12-13-14-18-23-29-30-26(32-23)28-25(31)27-24-21(19(2)3)16-15-17-22(24)20(4)5/h15-17,19-20H,6-14,18H2,1-5H3,(H2,27,28,30,31)
InChIKeyQCOFMEXLCQWSMG-UHFFFAOYSA-N
MW458.72 g/mol
LogP8.50
Rot. Bonds14

About 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 10527891) has the molecular formula C26H42N4OS and a molecular weight of 458.72 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID10527891
Molecular FormulaC26H42N4OS
Molecular Weight458.72 g/mol
Exact Mass458.31
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCCCCCCCc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)s1
InChIInChI=1S/C26H42N4OS/c1-6-7-8-9-10-11-12-13-14-18-23-29-30-26(32-23)28-25(31)27-24-21(19(2)3)16-15-17-22(24)20(4)5/h15-17,19-20H,6-14,18H2,1-5H3,(H2,27,28,30,31)
InChIKeyQCOFMEXLCQWSMG-UHFFFAOYSA-N
XLogP8.50
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea (CID 10527891) is 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea is CCCCCCCCCCCc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)s1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is QCOFMEXLCQWSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4OS/c1-6-7-8-9-10-11-12-13-14-18-23-29-30-26(32-23)28-25(31)27-24-21(19(2)3)16-15-17-22(24)20(4)5/h15-17,19-20H,6-14,18H2,1-5H3,(H2,27,28,30,31).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 458.72 g/mol, XLogP of 8.50, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 10527891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).