N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide

C15H10ClN3OS2 — CID 881915

IUPACN-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide
SMILESO=C(NC(=S)Nc1nc2ccccc2s1)c1cccc(Cl)c1
InChIInChI=1S/C15H10ClN3OS2/c16-10-5-3-4-9(8-10)13(20)18-14(21)19-15-17-11-6-1-2-7-12(11)22-15/h1-8H,(H2,17,18,19,20,21)
InChIKeyBHIMCBQBMOIDKL-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.08
Rot. Bonds2

About N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide

N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide (PubChem CID 881915) has the molecular formula C15H10ClN3OS2 and a molecular weight of 347.85 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide
PubChem CID881915
Molecular FormulaC15H10ClN3OS2
Molecular Weight347.85 g/mol
Exact Mass347.00
IUPAC NameN-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide
SMILESO=C(NC(=S)Nc1nc2ccccc2s1)c1cccc(Cl)c1
InChIInChI=1S/C15H10ClN3OS2/c16-10-5-3-4-9(8-10)13(20)18-14(21)19-15-17-11-6-1-2-7-12(11)22-15/h1-8H,(H2,17,18,19,20,21)
InChIKeyBHIMCBQBMOIDKL-UHFFFAOYSA-N
XLogP4.08
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.08
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-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide (CID 881915) is N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide is O=C(NC(=S)Nc1nc2ccccc2s1)c1cccc(Cl)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide?
The InChIKey is BHIMCBQBMOIDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3OS2/c16-10-5-3-4-9(8-10)13(20)18-14(21)19-15-17-11-6-1-2-7-12(11)22-15/h1-8H,(H2,17,18,19,20,21).
What are the key properties of N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide?
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide has a molecular weight of 347.85 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chlorobenzamide is sourced from PubChem (CID 881915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).