1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea

C28H39N5OS — CID 23288205

IUPAC1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea
SMILESCCCCCN1CCC(c2[nH]nc3ccc(NC(=S)Nc4ccccc4OC(C)CC)cc23)CC1
InChIInChI=1S/C28H39N5OS/c1-4-6-9-16-33-17-14-21(15-18-33)27-23-19-22(12-13-24(23)31-32-27)29-28(35)30-25-10-7-8-11-26(25)34-20(3)5-2/h7-8,10-13,19-21H,4-6,9,14-18H2,1-3H3,(H,31,32)(H2,29,30,35)
InChIKeyWUULLKBYQPXCHF-UHFFFAOYSA-N
MW493.72 g/mol
LogP6.92
Rot. Bonds10

About 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea

1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea (PubChem CID 23288205) has the molecular formula C28H39N5OS and a molecular weight of 493.72 g/mol. Its IUPAC name is 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea.

Molecular Properties

Compound Name1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea
PubChem CID23288205
Molecular FormulaC28H39N5OS
Molecular Weight493.72 g/mol
Exact Mass493.29
IUPAC Name1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea
SMILESCCCCCN1CCC(c2[nH]nc3ccc(NC(=S)Nc4ccccc4OC(C)CC)cc23)CC1
InChIInChI=1S/C28H39N5OS/c1-4-6-9-16-33-17-14-21(15-18-33)27-23-19-22(12-13-24(23)31-32-27)29-28(35)30-25-10-7-8-11-26(25)34-20(3)5-2/h7-8,10-13,19-21H,4-6,9,14-18H2,1-3H3,(H,31,32)(H2,29,30,35)
InChIKeyWUULLKBYQPXCHF-UHFFFAOYSA-N
XLogP6.92
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea?
The IUPAC name of 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea (CID 23288205) is 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea.
What is the SMILES notation for 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea?
The canonical SMILES for 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea is CCCCCN1CCC(c2[nH]nc3ccc(NC(=S)Nc4ccccc4OC(C)CC)cc23)CC1.
What is the InChIKey of 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea?
The InChIKey is WUULLKBYQPXCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5OS/c1-4-6-9-16-33-17-14-21(15-18-33)27-23-19-22(12-13-24(23)31-32-27)29-28(35)30-25-10-7-8-11-26(25)34-20(3)5-2/h7-8,10-13,19-21H,4-6,9,14-18H2,1-3H3,(H,31,32)(H2,29,30,35).
What are the key properties of 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea?
1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea has a molecular weight of 493.72 g/mol, XLogP of 6.92, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yloxyphenyl)-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]thiourea is sourced from PubChem (CID 23288205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).