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

C15H9Cl2N3OS2 — CID 4507238

IUPAC4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C15H9Cl2N3OS2/c16-9-3-1-8(2-4-9)13(21)19-14(22)20-15-18-11-6-5-10(17)7-12(11)23-15/h1-7H,(H2,18,19,20,21,22)
InChIKeySEKTXTXUGBBEJZ-UHFFFAOYSA-N
MW382.30 g/mol
LogP4.73
Rot. Bonds2

About 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 4507238) has the molecular formula C15H9Cl2N3OS2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID4507238
Molecular FormulaC15H9Cl2N3OS2
Molecular Weight382.30 g/mol
Exact Mass380.96
IUPAC Name4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C15H9Cl2N3OS2/c16-9-3-1-8(2-4-9)13(21)19-14(22)20-15-18-11-6-5-10(17)7-12(11)23-15/h1-7H,(H2,18,19,20,21,22)
InChIKeySEKTXTXUGBBEJZ-UHFFFAOYSA-N
XLogP4.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.73
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 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 4507238) is 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is SEKTXTXUGBBEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3OS2/c16-9-3-1-8(2-4-9)13(21)19-14(22)20-15-18-11-6-5-10(17)7-12(11)23-15/h1-7H,(H2,18,19,20,21,22).
What are the key properties of 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 382.30 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4507238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).