N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide

C18H17N3O2S2 — CID 3558379

IUPACN-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide
SMILESCOc1cccc2sc(=NC(=S)NC(=O)c3ccc(C)cc3)n(C)c12
InChIInChI=1S/C18H17N3O2S2/c1-11-7-9-12(10-8-11)16(22)19-17(24)20-18-21(2)15-13(23-3)5-4-6-14(15)25-18/h4-10H,1-3H3,(H,19,22,24)
InChIKeyVWWRFCOKVLHJQN-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.17
Rot. Bonds2

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

N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide (PubChem CID 3558379) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide
PubChem CID3558379
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC NameN-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide
SMILESCOc1cccc2sc(=NC(=S)NC(=O)c3ccc(C)cc3)n(C)c12
InChIInChI=1S/C18H17N3O2S2/c1-11-7-9-12(10-8-11)16(22)19-17(24)20-18-21(2)15-13(23-3)5-4-6-14(15)25-18/h4-10H,1-3H3,(H,19,22,24)
InChIKeyVWWRFCOKVLHJQN-UHFFFAOYSA-N
XLogP3.17
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide
CID 5173622
N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4051036
3,5-dichloro-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5175515
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319
N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 41149518
3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525037
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044066
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519885
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151078
2,6-dimethoxy-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 7153141
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide (CID 3558379) is N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide is COc1cccc2sc(=NC(=S)NC(=O)c3ccc(C)cc3)n(C)c12.
What is the InChIKey of N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide?
The InChIKey is VWWRFCOKVLHJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-11-7-9-12(10-8-11)16(22)19-17(24)20-18-21(2)15-13(23-3)5-4-6-14(15)25-18/h4-10H,1-3H3,(H,19,22,24).
What are the key properties of N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide?
N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide has a molecular weight of 371.49 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 3558379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).