1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea

C26H29N5O2S — CID 154691891

IUPAC1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Sc2ccc3nn(-c4cc(C)cc(C(C)(C)C)c4O)nc3c2)cc1
InChIInChI=1S/C26H29N5O2S/c1-6-27-25(33)28-17-7-9-18(10-8-17)34-19-11-12-21-22(15-19)30-31(29-21)23-14-16(2)13-20(24(23)32)26(3,4)5/h7-15,32H,6H2,1-5H3,(H2,27,28,33)
InChIKeyNNGHIGCGPUONJK-UHFFFAOYSA-N
MW475.62 g/mol
LogP6.02
Rot. Bonds5

About 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea

1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea (PubChem CID 154691891) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea
PubChem CID154691891
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Sc2ccc3nn(-c4cc(C)cc(C(C)(C)C)c4O)nc3c2)cc1
InChIInChI=1S/C26H29N5O2S/c1-6-27-25(33)28-17-7-9-18(10-8-17)34-19-11-12-21-22(15-19)30-31(29-21)23-14-16(2)13-20(24(23)32)26(3,4)5/h7-15,32H,6H2,1-5H3,(H2,27,28,33)
InChIKeyNNGHIGCGPUONJK-UHFFFAOYSA-N
XLogP6.02
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea?
The IUPAC name of 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea (CID 154691891) is 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea is CCNC(=O)Nc1ccc(Sc2ccc3nn(-c4cc(C)cc(C(C)(C)C)c4O)nc3c2)cc1.
What is the InChIKey of 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea?
The InChIKey is NNGHIGCGPUONJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-6-27-25(33)28-17-7-9-18(10-8-17)34-19-11-12-21-22(15-19)30-31(29-21)23-14-16(2)13-20(24(23)32)26(3,4)5/h7-15,32H,6H2,1-5H3,(H2,27,28,33).
What are the key properties of 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea?
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea has a molecular weight of 475.62 g/mol, XLogP of 6.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea is sourced from PubChem (CID 154691891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).