N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide

C16H14N2OS2 — CID 886259

IUPACN-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide
SMILESCCOc1ccc(NC(=S)c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H14N2OS2/c1-2-19-12-9-7-11(8-10-12)17-15(20)16-18-13-5-3-4-6-14(13)21-16/h3-10H,2H2,1H3,(H,17,20)
InChIKeyMYXYJEPIAOIYDI-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.48
Rot. Bonds4

About N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide

N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide (PubChem CID 886259) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide
PubChem CID886259
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC NameN-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide
SMILESCCOc1ccc(NC(=S)c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H14N2OS2/c1-2-19-12-9-7-11(8-10-12)17-15(20)16-18-13-5-3-4-6-14(13)21-16/h3-10H,2H2,1H3,(H,17,20)
InChIKeyMYXYJEPIAOIYDI-UHFFFAOYSA-N
XLogP4.48
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029797
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 797577
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-ethoxyphenyl)-1,3-benzothiazole-2-carboximidamide
CID 5229978
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650
N-tert-butyl-1,3-benzothiazole-2-carbothioamide
CID 141332558
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384959

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide (CID 886259) is N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide is CCOc1ccc(NC(=S)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide?
The InChIKey is MYXYJEPIAOIYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-2-19-12-9-7-11(8-10-12)17-15(20)16-18-13-5-3-4-6-14(13)21-16/h3-10H,2H2,1H3,(H,17,20).
What are the key properties of N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide?
N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide has a molecular weight of 314.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide is sourced from PubChem (CID 886259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).