N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C15H10ClN3OS2 — CID 960114

IUPACN-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccccc1
InChIInChI=1S/C15H10ClN3OS2/c16-10-6-7-11-12(8-10)22-15(17-11)19-14(21)18-13(20)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20,21)
InChIKeyGCQQARYPSYGRIN-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.08
Rot. Bonds2

About N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 960114) has the molecular formula C15H10ClN3OS2 and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID960114
Molecular FormulaC15H10ClN3OS2
Molecular Weight347.85 g/mol
Exact Mass347.00
IUPAC NameN-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccccc1
InChIInChI=1S/C15H10ClN3OS2/c16-10-6-7-11-12(8-10)22-15(17-11)19-14(21)18-13(20)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20,21)
InChIKeyGCQQARYPSYGRIN-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-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 960114) is N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccccc1.
What is the InChIKey of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is GCQQARYPSYGRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3OS2/c16-10-6-7-11-12(8-10)22-15(17-11)19-14(21)18-13(20)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20,21).
What are the key properties of N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide 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-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 960114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).