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

C27H43N3OS — CID 10527844

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea
SMILESCCCCCCCCCCCc1csc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C27H43N3OS/c1-6-7-8-9-10-11-12-13-14-16-22-19-32-27(28-22)30-26(31)29-25-23(20(2)3)17-15-18-24(25)21(4)5/h15,17-21H,6-14,16H2,1-5H3,(H2,28,29,30,31)
InChIKeyNDOYGWQZBSVXBB-UHFFFAOYSA-N
MW457.73 g/mol
LogP9.11
Rot. Bonds14

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

1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea (PubChem CID 10527844) has the molecular formula C27H43N3OS and a molecular weight of 457.73 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea
PubChem CID10527844
Molecular FormulaC27H43N3OS
Molecular Weight457.73 g/mol
Exact Mass457.31
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea
SMILESCCCCCCCCCCCc1csc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C27H43N3OS/c1-6-7-8-9-10-11-12-13-14-16-22-19-32-27(28-22)30-26(31)29-25-23(20(2)3)17-15-18-24(25)21(4)5/h15,17-21H,6-14,16H2,1-5H3,(H2,28,29,30,31)
InChIKeyNDOYGWQZBSVXBB-UHFFFAOYSA-N
XLogP9.11
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.73
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(2-Amino-1,3-thiazol-4-yl)phenyl)acetamide
CID 519881
4-isopropyl-N-(naphthalen-1-yl)thiazol-2-amine
CID 9814022
4-tert-butyl-N-o-tolylthiazol-2-amine
CID 44411322
4-methyl-N,5-diphenyl-1,3-thiazol-2-amine
CID 2336973
N-Phenyl-N'-(4-phenyl-2-thiazolyl)urea
CID 832542
4-tert-butyl-N-(2-isopropylphenyl)thiazol-2-amine
CID 44411266
4-tert-butyl-N-m-tolylthiazol-2-amine
CID 44411325
1-[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea
CID 2810741
1-(2,4-Difluorophenyl)-3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea
CID 2810744
(4-Methyl-thiazol-2-yl)-p-tolyl-amine
CID 786458
N-[4-(tert-butyl)-1,3-thiazol-2-yl]-N'-phenylurea
CID 1484524
N-(4-(2-(4-((amino(imino)methyl)amino)phenyl)ethyl)-1,3-thiazol-2-yl)acetamide
CID 9817917

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea (CID 10527844) is 1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea is CCCCCCCCCCCc1csc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea?
The InChIKey is NDOYGWQZBSVXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3OS/c1-6-7-8-9-10-11-12-13-14-16-22-19-32-27(28-22)30-26(31)29-25-23(20(2)3)17-15-18-24(25)21(4)5/h15,17-21H,6-14,16H2,1-5H3,(H2,28,29,30,31).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea has a molecular weight of 457.73 g/mol, XLogP of 9.11, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-undecyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 10527844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).