1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea

C16H16N4OS — CID 2396796

IUPAC1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C16H16N4OS/c1-2-21-15-6-4-3-5-13(15)19-16(22)18-12-8-7-11-10-17-20-14(11)9-12/h3-10H,2H2,1H3,(H,17,20)(H2,18,19,22)
InChIKeyKGYWGJYXHVSGTQ-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.77
Rot. Bonds4

About 1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea

1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea (PubChem CID 2396796) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea
PubChem CID2396796
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C16H16N4OS/c1-2-21-15-6-4-3-5-13(15)19-16(22)18-12-8-7-11-10-17-20-14(11)9-12/h3-10H,2H2,1H3,(H,17,20)(H2,18,19,22)
InChIKeyKGYWGJYXHVSGTQ-UHFFFAOYSA-N
XLogP3.77
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.77
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-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea (CID 2396796) is 1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea is CCOc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea?
The InChIKey is KGYWGJYXHVSGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-2-21-15-6-4-3-5-13(15)19-16(22)18-12-8-7-11-10-17-20-14(11)9-12/h3-10H,2H2,1H3,(H,17,20)(H2,18,19,22).
What are the key properties of 1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea?
1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea has a molecular weight of 312.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(1H-indazol-6-yl)thiourea is sourced from PubChem (CID 2396796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).