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

C15H10ClN3OS2 — CID 953877

IUPACN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1ccccc1
InChIInChI=1S/C15H10ClN3OS2/c16-10-7-4-8-11-12(10)17-15(22-11)19-14(21)18-13(20)9-5-2-1-3-6-9/h1-8H,(H2,17,18,19,20,21)
InChIKeyCGLQAELVYSVOJG-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.08
Rot. Bonds2

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

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 953877) has the molecular formula C15H10ClN3OS2 and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID953877
Molecular FormulaC15H10ClN3OS2
Molecular Weight347.85 g/mol
Exact Mass347.00
IUPAC NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1ccccc1
InChIInChI=1S/C15H10ClN3OS2/c16-10-7-4-8-11-12(10)17-15(22-11)19-14(21)18-13(20)9-5-2-1-3-6-9/h1-8H,(H2,17,18,19,20,21)
InChIKeyCGLQAELVYSVOJG-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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Related Compounds

3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4642924
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
CID 3960818
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 22780813
1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
CID 3690824
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 4272788
N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide
CID 159176709
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4240554
4-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 4570143
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 953877) is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1ccccc1.
What is the InChIKey of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is CGLQAELVYSVOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3OS2/c16-10-7-4-8-11-12(10)17-15(22-11)19-14(21)18-13(20)9-5-2-1-3-6-9/h1-8H,(H2,17,18,19,20,21).
What are the key properties of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
N-[(4-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-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 953877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).