1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea

C20H16N4OS — CID 5115143

IUPAC1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C20H16N4OS/c26-20(23-16-7-6-14-13-21-24-19(14)12-16)22-15-8-10-18(11-9-15)25-17-4-2-1-3-5-17/h1-13H,(H,21,24)(H2,22,23,26)
InChIKeyOEJNYGYTQQFKST-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.16
Rot. Bonds4

About 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea

1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea (PubChem CID 5115143) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea
PubChem CID5115143
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C20H16N4OS/c26-20(23-16-7-6-14-13-21-24-19(14)12-16)22-15-8-10-18(11-9-15)25-17-4-2-1-3-5-17/h1-13H,(H,21,24)(H2,22,23,26)
InChIKeyOEJNYGYTQQFKST-UHFFFAOYSA-N
XLogP5.16
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea (CID 5115143) is 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea is S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea?
The InChIKey is OEJNYGYTQQFKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c26-20(23-16-7-6-14-13-21-24-19(14)12-16)22-15-8-10-18(11-9-15)25-17-4-2-1-3-5-17/h1-13H,(H,21,24)(H2,22,23,26).
What are the key properties of 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea?
1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea has a molecular weight of 360.44 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 5115143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).