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

C9H10N4OS2 — CID 3354766

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)Nc1ccc2nsnc2c1
InChIInChI=1S/C9H10N4OS2/c14-4-3-10-9(15)11-6-1-2-7-8(5-6)13-16-12-7/h1-2,5,14H,3-4H2,(H2,10,11,15)
InChIKeyQZOVVBKZJKTXLY-UHFFFAOYSA-N
MW254.34 g/mol
LogP0.97
Rot. Bonds3

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

1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea (PubChem CID 3354766) has the molecular formula C9H10N4OS2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea
PubChem CID3354766
Molecular FormulaC9H10N4OS2
Molecular Weight254.34 g/mol
Exact Mass254.03
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)Nc1ccc2nsnc2c1
InChIInChI=1S/C9H10N4OS2/c14-4-3-10-9(15)11-6-1-2-7-8(5-6)13-16-12-7/h1-2,5,14H,3-4H2,(H2,10,11,15)
InChIKeyQZOVVBKZJKTXLY-UHFFFAOYSA-N
XLogP0.97
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea (CID 3354766) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea is OCCNC(=S)Nc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea?
The InChIKey is QZOVVBKZJKTXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS2/c14-4-3-10-9(15)11-6-1-2-7-8(5-6)13-16-12-7/h1-2,5,14H,3-4H2,(H2,10,11,15).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea?
1-(2,1,3-benzothiadiazol-5-yl)-3-(2-hydroxyethyl)thiourea has a molecular weight of 254.34 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 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-hydroxyethyl)thiourea is sourced from PubChem (CID 3354766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).