N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide

C12H9N3S2 — CID 3705544

IUPACN-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
SMILESCC(=S)NC=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C12H9N3S2/c1-8(16)14-7-9(6-13)12-15-10-4-2-3-5-11(10)17-12/h2-5,7H,1H3,(H,14,16)
InChIKeyAKAWTXVMGNKRGB-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.10
Rot. Bonds2

About N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide

N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide (PubChem CID 3705544) has the molecular formula C12H9N3S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
PubChem CID3705544
Molecular FormulaC12H9N3S2
Molecular Weight259.36 g/mol
Exact Mass259.02
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
SMILESCC(=S)NC=C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C12H9N3S2/c1-8(16)14-7-9(6-13)12-15-10-4-2-3-5-11(10)17-12/h2-5,7H,1H3,(H,14,16)
InChIKeyAKAWTXVMGNKRGB-UHFFFAOYSA-N
XLogP3.10
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 139315217
N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide
CID 5105789
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile
CID 936534
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide (CID 3705544) is N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide is CC(=S)NC=C(C#N)c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide?
The InChIKey is AKAWTXVMGNKRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S2/c1-8(16)14-7-9(6-13)12-15-10-4-2-3-5-11(10)17-12/h2-5,7H,1H3,(H,14,16).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide?
N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide has a molecular weight of 259.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide is sourced from PubChem (CID 3705544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).