1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea

C28H47N5O2S — CID 10625730

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea
SMILESCCCCCCCCCCCCCS(=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1
InChIInChI=1S/C28H47N5O2S/c1-6-7-8-9-10-11-12-13-14-15-16-20-36(35)28-31-26(32-33-28)30-27(34)29-25-23(21(2)3)18-17-19-24(25)22(4)5/h17-19,21-22H,6-16,20H2,1-5H3,(H3,29,30,31,32,33,34)
InChIKeyLLAOUPGRBAILMD-UHFFFAOYSA-N
MW517.78 g/mol
LogP8.11
Rot. Bonds17

About 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea (PubChem CID 10625730) has the molecular formula C28H47N5O2S and a molecular weight of 517.78 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea
PubChem CID10625730
Molecular FormulaC28H47N5O2S
Molecular Weight517.78 g/mol
Exact Mass517.35
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea
SMILESCCCCCCCCCCCCCS(=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1
InChIInChI=1S/C28H47N5O2S/c1-6-7-8-9-10-11-12-13-14-15-16-20-36(35)28-31-26(32-33-28)30-27(34)29-25-23(21(2)3)18-17-19-24(25)22(4)5/h17-19,21-22H,6-16,20H2,1-5H3,(H3,29,30,31,32,33,34)
InChIKeyLLAOUPGRBAILMD-UHFFFAOYSA-N
XLogP8.11
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.78
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
CID 10527767
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
CID 19812020
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 11796760
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbamate
CID 10025826
1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10049142
3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea
CID 22272724

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea (CID 10625730) is 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea is CCCCCCCCCCCCCS(=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea?
The InChIKey is LLAOUPGRBAILMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O2S/c1-6-7-8-9-10-11-12-13-14-15-16-20-36(35)28-31-26(32-33-28)30-27(34)29-25-23(21(2)3)18-17-19-24(25)22(4)5/h17-19,21-22H,6-16,20H2,1-5H3,(H3,29,30,31,32,33,34).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea has a molecular weight of 517.78 g/mol, XLogP of 8.11, 17 rotatable bonds, 3 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-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 10625730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).