1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea

C14H12N4OS2 — CID 753169

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C14H12N4OS2/c1-19-11-5-2-9(3-6-11)15-14(20)16-10-4-7-12-13(8-10)18-21-17-12/h2-8H,1H3,(H2,15,16,20)
InChIKeyFXZNHTKAOTUVHO-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.51
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea

1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea (PubChem CID 753169) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea
PubChem CID753169
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C14H12N4OS2/c1-19-11-5-2-9(3-6-11)15-14(20)16-10-4-7-12-13(8-10)18-21-17-12/h2-8H,1H3,(H2,15,16,20)
InChIKeyFXZNHTKAOTUVHO-UHFFFAOYSA-N
XLogP3.51
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea (CID 753169) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is FXZNHTKAOTUVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS2/c1-19-11-5-2-9(3-6-11)15-14(20)16-10-4-7-12-13(8-10)18-21-17-12/h2-8H,1H3,(H2,15,16,20).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea?
1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 316.41 g/mol, XLogP of 3.51, 3 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-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 753169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).