N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide

C22H17N3OS2 — CID 2905350

IUPACN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C22H17N3OS2/c1-14-7-12-18-19(13-14)28-22(23-18)25-21(27)24-20(26)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,25,26,27)
InChIKeyYYUPLPJEJLXIGG-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.40
Rot. Bonds3

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

N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide (PubChem CID 2905350) has the molecular formula C22H17N3OS2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
PubChem CID2905350
Molecular FormulaC22H17N3OS2
Molecular Weight403.53 g/mol
Exact Mass403.08
IUPAC NameN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C22H17N3OS2/c1-14-7-12-18-19(13-14)28-22(23-18)25-21(27)24-20(26)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,25,26,27)
InChIKeyYYUPLPJEJLXIGG-UHFFFAOYSA-N
XLogP5.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.40
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-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910
4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17098569
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 46192848
[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate
CID 2344214
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide
CID 58119282
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide (CID 2905350) is N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide is Cc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)sc2c1.
What is the InChIKey of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide?
The InChIKey is YYUPLPJEJLXIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS2/c1-14-7-12-18-19(13-14)28-22(23-18)25-21(27)24-20(26)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,25,26,27).
What are the key properties of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide?
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide has a molecular weight of 403.53 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 2905350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).