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

C15H14N4OS2 — CID 804043

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N4OS2/c1-2-20-12-6-3-10(4-7-12)16-15(21)17-11-5-8-13-14(9-11)19-22-18-13/h3-9H,2H2,1H3,(H2,16,17,21)
InChIKeyBESWLCDPXSVTTF-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.90
Rot. Bonds4

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

1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea (PubChem CID 804043) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea
PubChem CID804043
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N4OS2/c1-2-20-12-6-3-10(4-7-12)16-15(21)17-11-5-8-13-14(9-11)19-22-18-13/h3-9H,2H2,1H3,(H2,16,17,21)
InChIKeyBESWLCDPXSVTTF-UHFFFAOYSA-N
XLogP3.90
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-amine
CID 721106
N-(2,1,3-benzoxadiazol-5-yl)-N'-(4-methoxyphenyl)urea
CID 2823086
N-2,1,3-benzothiadiazol-5-yl-N'-(3-methoxyphenyl)urea
CID 753173
N-2,1,3-benzothiadiazol-5-yl-N'-(4-methoxyphenyl)thiourea
CID 753169
N-2,1,3-benzothiadiazol-5-yl-N'-(4-ethoxyphenyl)urea
CID 753202
1-Benzo[1,2,5]thiadiazol-5-yl-3-(4-methoxy-phenyl)-urea
CID 753204
N-(4-ethoxyphenyl)-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
CID 893343
N-(4-ethoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3394480
3-(2,1,3-Benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea
CID 753167
N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 1224388
N-(4-methoxyphenyl)benzotriazole-1-carbothioamide
CID 122379587
1-(2,1,3-Benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 42545339

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea (CID 804043) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea?
The InChIKey is BESWLCDPXSVTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS2/c1-2-20-12-6-3-10(4-7-12)16-15(21)17-11-5-8-13-14(9-11)19-22-18-13/h3-9H,2H2,1H3,(H2,16,17,21).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea?
1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)thiourea has a molecular weight of 330.44 g/mol, XLogP of 3.90, 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-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 804043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).