2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate

C11H8ClN3S4 — CID 91871285

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate
SMILESN#CNC(=S)SCCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H8ClN3S4/c12-7-1-2-9-8(5-7)15-11(19-9)18-4-3-17-10(16)14-6-13/h1-2,5H,3-4H2,(H,14,16)
InChIKeyQMSMLICMXCANFI-UHFFFAOYSA-N
MW345.93 g/mol
LogP4.13
Rot. Bonds4

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate (PubChem CID 91871285) has the molecular formula C11H8ClN3S4 and a molecular weight of 345.93 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate
PubChem CID91871285
Molecular FormulaC11H8ClN3S4
Molecular Weight345.93 g/mol
Exact Mass344.93
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate
SMILESN#CNC(=S)SCCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H8ClN3S4/c12-7-1-2-9-8(5-7)15-11(19-9)18-4-3-17-10(16)14-6-13/h1-2,5H,3-4H2,(H,14,16)
InChIKeyQMSMLICMXCANFI-UHFFFAOYSA-N
XLogP4.13
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.93
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate (CID 91871285) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate is N#CNC(=S)SCCSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate?
The InChIKey is QMSMLICMXCANFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S4/c12-7-1-2-9-8(5-7)15-11(19-9)18-4-3-17-10(16)14-6-13/h1-2,5H,3-4H2,(H,14,16).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate has a molecular weight of 345.93 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate is sourced from PubChem (CID 91871285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).