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

C22H16ClN3OS2 — CID 22780813

IUPACN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)cccc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16ClN3OS2/c23-16-12-7-13-17-19(16)24-22(29-17)26-21(28)25-20(27)18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,18H,(H2,24,25,26,27,28)
InChIKeyTWILRUGFIZLAKA-UHFFFAOYSA-N
MW437.98 g/mol
LogP5.59
Rot. Bonds4

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

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide (PubChem CID 22780813) has the molecular formula C22H16ClN3OS2 and a molecular weight of 437.98 g/mol. Its IUPAC name is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
PubChem CID22780813
Molecular FormulaC22H16ClN3OS2
Molecular Weight437.98 g/mol
Exact Mass437.04
IUPAC NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)cccc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16ClN3OS2/c23-16-12-7-13-17-19(16)24-22(29-17)26-21(28)25-20(27)18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,18H,(H2,24,25,26,27,28)
InChIKeyTWILRUGFIZLAKA-UHFFFAOYSA-N
XLogP5.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.98
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 17104536
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
CID 3690824
3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4642924
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
1-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
CID 46193181
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
CID 3960818
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
N-(4-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 42732995
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4240554
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
CID 17099689

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide (CID 22780813) is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide is O=C(NC(=S)Nc1nc2c(Cl)cccc2s1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is TWILRUGFIZLAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS2/c23-16-12-7-13-17-19(16)24-22(29-17)26-21(28)25-20(27)18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,18H,(H2,24,25,26,27,28).
What are the key properties of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide?
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 437.98 g/mol, XLogP of 5.59, 4 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]-2,2-diphenylacetamide is sourced from PubChem (CID 22780813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).