N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide

C12H16N2S4 — CID 90034753

IUPACN,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide
SMILESCCSN(SCC)C(=S)N1CSc2ccccc21
InChIInChI=1S/C12H16N2S4/c1-3-17-14(18-4-2)12(15)13-9-16-11-8-6-5-7-10(11)13/h5-8H,3-4,9H2,1-2H3
InChIKeyDSORLYBSTKSDNU-UHFFFAOYSA-N
MW316.54 g/mol
LogP4.48
Rot. Bonds4

About N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide

N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide (PubChem CID 90034753) has the molecular formula C12H16N2S4 and a molecular weight of 316.54 g/mol. Its IUPAC name is N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide.

Molecular Properties

Compound NameN,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide
PubChem CID90034753
Molecular FormulaC12H16N2S4
Molecular Weight316.54 g/mol
Exact Mass316.02
IUPAC NameN,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide
SMILESCCSN(SCC)C(=S)N1CSc2ccccc21
InChIInChI=1S/C12H16N2S4/c1-3-17-14(18-4-2)12(15)13-9-16-11-8-6-5-7-10(11)13/h5-8H,3-4,9H2,1-2H3
InChIKeyDSORLYBSTKSDNU-UHFFFAOYSA-N
XLogP4.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide?
The IUPAC name of N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide (CID 90034753) is N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide.
What is the SMILES notation for N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide?
The canonical SMILES for N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide is CCSN(SCC)C(=S)N1CSc2ccccc21.
What is the InChIKey of N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide?
The InChIKey is DSORLYBSTKSDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S4/c1-3-17-14(18-4-2)12(15)13-9-16-11-8-6-5-7-10(11)13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide?
N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide has a molecular weight of 316.54 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide is sourced from PubChem (CID 90034753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).