N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide

C18H17N3OS2 — CID 5173622

IUPACN-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N=c2sc3cc(C)ccc3n2C)cc1
InChIInChI=1S/C18H17N3OS2/c1-11-4-7-13(8-5-11)16(22)19-17(23)20-18-21(3)14-9-6-12(2)10-15(14)24-18/h4-10H,1-3H3,(H,19,22,23)
InChIKeyJFIUVUGQGJFYMG-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.47
Rot. Bonds1

About N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide

N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide (PubChem CID 5173622) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide
PubChem CID5173622
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC NameN-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N=c2sc3cc(C)ccc3n2C)cc1
InChIInChI=1S/C18H17N3OS2/c1-11-4-7-13(8-5-11)16(22)19-17(23)20-18-21(3)14-9-6-12(2)10-15(14)24-18/h4-10H,1-3H3,(H,19,22,23)
InChIKeyJFIUVUGQGJFYMG-UHFFFAOYSA-N
XLogP3.47
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 23875932
N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide
CID 3558379
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 4984113
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4671206
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4154286
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043961
5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 5103794
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
4-[butyl(methyl)sulfamoyl]-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5068765
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 7553173
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822

Frequently Asked Questions

What is the IUPAC name of N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide (CID 5173622) is N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N=c2sc3cc(C)ccc3n2C)cc1.
What is the InChIKey of N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide?
The InChIKey is JFIUVUGQGJFYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-11-4-7-13(8-5-11)16(22)19-17(23)20-18-21(3)14-9-6-12(2)10-15(14)24-18/h4-10H,1-3H3,(H,19,22,23).
What are the key properties of N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide?
N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide has a molecular weight of 355.49 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 5173622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).