N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide

C12H13N3S3 — CID 71732427

IUPACN-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide
SMILESCC(=S)Nc1cc(NC(C)=S)c2nc(C)sc2c1
InChIInChI=1S/C12H13N3S3/c1-6(16)13-9-4-10(14-7(2)17)12-11(5-9)18-8(3)15-12/h4-5H,1-3H3,(H,13,16)(H,14,17)
InChIKeyRVWJVDWJTAMAKE-UHFFFAOYSA-N
MW295.46 g/mol
LogP4.12
Rot. Bonds2

About N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide

N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide (PubChem CID 71732427) has the molecular formula C12H13N3S3 and a molecular weight of 295.46 g/mol. Its IUPAC name is N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide.

Molecular Properties

Compound NameN-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide
PubChem CID71732427
Molecular FormulaC12H13N3S3
Molecular Weight295.46 g/mol
Exact Mass295.03
IUPAC NameN-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide
SMILESCC(=S)Nc1cc(NC(C)=S)c2nc(C)sc2c1
InChIInChI=1S/C12H13N3S3/c1-6(16)13-9-4-10(14-7(2)17)12-11(5-9)18-8(3)15-12/h4-5H,1-3H3,(H,13,16)(H,14,17)
InChIKeyRVWJVDWJTAMAKE-UHFFFAOYSA-N
XLogP4.12
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide?
The IUPAC name of N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide (CID 71732427) is N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide.
What is the SMILES notation for N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide?
The canonical SMILES for N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide is CC(=S)Nc1cc(NC(C)=S)c2nc(C)sc2c1.
What is the InChIKey of N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide?
The InChIKey is RVWJVDWJTAMAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S3/c1-6(16)13-9-4-10(14-7(2)17)12-11(5-9)18-8(3)15-12/h4-5H,1-3H3,(H,13,16)(H,14,17).
What are the key properties of N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide?
N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide has a molecular weight of 295.46 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide is sourced from PubChem (CID 71732427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).