N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide

C22H15Cl2N3OS2 — CID 17104536

IUPACN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15Cl2N3OS2/c23-15-11-12-16-19(18(15)24)25-22(30-16)27-21(29)26-20(28)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,(H2,25,26,27,28,29)
InChIKeyJCIIALFOYPZRFH-UHFFFAOYSA-N
MW472.42 g/mol
LogP6.25
Rot. Bonds4

About N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide

N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide (PubChem CID 17104536) has the molecular formula C22H15Cl2N3OS2 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
PubChem CID17104536
Molecular FormulaC22H15Cl2N3OS2
Molecular Weight472.42 g/mol
Exact Mass471.00
IUPAC NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15Cl2N3OS2/c23-15-11-12-16-19(18(15)24)25-22(30-16)27-21(29)26-20(28)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,(H2,25,26,27,28,29)
InChIKeyJCIIALFOYPZRFH-UHFFFAOYSA-N
XLogP6.25
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 56.25
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

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 22780813
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4038292
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
CID 3417887
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
CID 3588320
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4675446
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
N-[(5-chloro-2-pyridinyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048122
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 1329168
N-(4,5-dichloro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 40619545

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide (CID 17104536) is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide is O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is JCIIALFOYPZRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3OS2/c23-15-11-12-16-19(18(15)24)25-22(30-16)27-21(29)26-20(28)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,(H2,25,26,27,28,29).
What are the key properties of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide?
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 472.42 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 17104536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).