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

C18H21N5OS — CID 87418624

IUPAC[5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea
SMILESCC(C)Cc1cc(OCc2cccnc2)c2[nH]nc(NC(N)=S)c2c1
InChIInChI=1S/C18H21N5OS/c1-11(2)6-13-7-14-16(22-23-17(14)21-18(19)25)15(8-13)24-10-12-4-3-5-20-9-12/h3-5,7-9,11H,6,10H2,1-2H3,(H4,19,21,22,23,25)
InChIKeyQNYSHKXSZIEHNE-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.39
Rot. Bonds6

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

[5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea (PubChem CID 87418624) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is [5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea.

Molecular Properties

Compound Name[5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea
PubChem CID87418624
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name[5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea
SMILESCC(C)Cc1cc(OCc2cccnc2)c2[nH]nc(NC(N)=S)c2c1
InChIInChI=1S/C18H21N5OS/c1-11(2)6-13-7-14-16(22-23-17(14)21-18(19)25)15(8-13)24-10-12-4-3-5-20-9-12/h3-5,7-9,11H,6,10H2,1-2H3,(H4,19,21,22,23,25)
InChIKeyQNYSHKXSZIEHNE-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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Related Compounds

[5-(2-methylpropyl)-7-(pyridin-4-ylmethoxy)-1H-indazol-3-yl]thiourea
CID 87418753
(5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea
CID 87418948
1-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 43278584
5-[(dimethylamino)methyl]-N-[5-(2-methylpropyl)-7-(pyridin-2-ylmethoxy)-1H-indazol-3-yl]-1,3-thiazol-2-amine;trihydrochloride
CID 159231770
[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 43122520
N-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 38934198
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-methylbutanamide
CID 42958626
1-(1,3-dimethylpyrazol-4-yl)-N-[[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 119122611
[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanol
CID 28562159
(2S)-2-ethoxy-N-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 94866694
1-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 113389598
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea?
The IUPAC name of [5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea (CID 87418624) is [5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea.
What is the SMILES notation for [5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea?
The canonical SMILES for [5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea is CC(C)Cc1cc(OCc2cccnc2)c2[nH]nc(NC(N)=S)c2c1.
What is the InChIKey of [5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea?
The InChIKey is QNYSHKXSZIEHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-11(2)6-13-7-14-16(22-23-17(14)21-18(19)25)15(8-13)24-10-12-4-3-5-20-9-12/h3-5,7-9,11H,6,10H2,1-2H3,(H4,19,21,22,23,25).
What are the key properties of [5-(2-methylpropyl)-7-(pyridin-3-ylmethoxy)-1H-indazol-3-yl]thiourea?
[5-(2-methylpropyl)-7-(pyridin-3-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-3-ylmethoxy)-1H-indazol-3-yl]thiourea is sourced from PubChem (CID 87418624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).