[5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea

C18H21N5OS — CID 87418753

IUPAC[5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea
SMILESCC(C)Cc1cc(OCc2ccncc2)c2[nH]nc(NC(N)=S)c2c1
InChIInChI=1S/C18H21N5OS/c1-11(2)7-13-8-14-16(22-23-17(14)21-18(19)25)15(9-13)24-10-12-3-5-20-6-4-12/h3-6,8-9,11H,7,10H2,1-2H3,(H4,19,21,22,23,25)
InChIKeyXOAHKGDTLRNPIR-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.39
Rot. Bonds6

About [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea

[5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea (PubChem CID 87418753) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea.

Molecular Properties

Compound Name[5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea
PubChem CID87418753
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name[5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea
SMILESCC(C)Cc1cc(OCc2ccncc2)c2[nH]nc(NC(N)=S)c2c1
InChIInChI=1S/C18H21N5OS/c1-11(2)7-13-8-14-16(22-23-17(14)21-18(19)25)15(9-13)24-10-12-3-5-20-6-4-12/h3-6,8-9,11H,7,10H2,1-2H3,(H4,19,21,22,23,25)
InChIKeyXOAHKGDTLRNPIR-UHFFFAOYSA-N
XLogP3.39
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea?
The IUPAC name of [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea (CID 87418753) is [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea.
What is the SMILES notation for [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea?
The canonical SMILES for [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea is CC(C)Cc1cc(OCc2ccncc2)c2[nH]nc(NC(N)=S)c2c1.
What is the InChIKey of [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea?
The InChIKey is XOAHKGDTLRNPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-11(2)7-13-8-14-16(22-23-17(14)21-18(19)25)15(9-13)24-10-12-3-5-20-6-4-12/h3-6,8-9,11H,7,10H2,1-2H3,(H4,19,21,22,23,25).
What are the key properties of [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea?
[5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea has a molecular weight of 355.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea is sourced from PubChem (CID 87418753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).