1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea

C10H12N4OS2 — CID 2300845

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc2nsnc2c1
InChIInChI=1S/C10H12N4OS2/c1-15-5-4-11-10(16)12-7-2-3-8-9(6-7)14-17-13-8/h2-3,6H,4-5H2,1H3,(H2,11,12,16)
InChIKeyBQLHAWIOVUHDQD-UHFFFAOYSA-N
MW268.37 g/mol
LogP1.62
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea

1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea (PubChem CID 2300845) has the molecular formula C10H12N4OS2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea
PubChem CID2300845
Molecular FormulaC10H12N4OS2
Molecular Weight268.37 g/mol
Exact Mass268.05
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc2nsnc2c1
InChIInChI=1S/C10H12N4OS2/c1-15-5-4-11-10(16)12-7-2-3-8-9(6-7)14-17-13-8/h2-3,6H,4-5H2,1H3,(H2,11,12,16)
InChIKeyBQLHAWIOVUHDQD-UHFFFAOYSA-N
XLogP1.62
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea (CID 2300845) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea?
The InChIKey is BQLHAWIOVUHDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2/c1-15-5-4-11-10(16)12-7-2-3-8-9(6-7)14-17-13-8/h2-3,6H,4-5H2,1H3,(H2,11,12,16).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea?
1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea has a molecular weight of 268.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2300845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).