N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide

C12H13N3O3S2 — CID 3297361

IUPACN-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide
SMILESCOc1cc(OC)c2nc(NC(=S)NC(C)=O)sc2c1
InChIInChI=1S/C12H13N3O3S2/c1-6(16)13-11(19)15-12-14-10-8(18-3)4-7(17-2)5-9(10)20-12/h4-5H,1-3H3,(H2,13,14,15,16,19)
InChIKeyXGVLYIGUGNASGH-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.15
Rot. Bonds3

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

N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide (PubChem CID 3297361) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide
PubChem CID3297361
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC NameN-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide
SMILESCOc1cc(OC)c2nc(NC(=S)NC(C)=O)sc2c1
InChIInChI=1S/C12H13N3O3S2/c1-6(16)13-11(19)15-12-14-10-8(18-3)4-7(17-2)5-9(10)20-12/h4-5H,1-3H3,(H2,13,14,15,16,19)
InChIKeyXGVLYIGUGNASGH-UHFFFAOYSA-N
XLogP2.15
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide 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

5-bromo-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3309801
5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4263889
4,6-dimethoxy-N-methyl-1,3-benzothiazol-2-amine
CID 82105804
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 4557888
(4,6-dimethoxy-1,3-benzothiazol-2-yl)hydrazine
CID 5228893
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 3324697
4,6-dimethoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 82105841
2-chloro-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-5-iodobenzamide
CID 5023943
2-(1-adamantyl)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3320043
4,6-dimethoxy-1,3-benzothiazole-2-carboxamide
CID 131858263
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 4621786
5-chloro-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 3315557

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide?
The IUPAC name of N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide (CID 3297361) is N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide?
The canonical SMILES for N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide is COc1cc(OC)c2nc(NC(=S)NC(C)=O)sc2c1.
What is the InChIKey of N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide?
The InChIKey is XGVLYIGUGNASGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-6(16)13-11(19)15-12-14-10-8(18-3)4-7(17-2)5-9(10)20-12/h4-5H,1-3H3,(H2,13,14,15,16,19).
What are the key properties of N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide?
N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide has a molecular weight of 311.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]acetamide is sourced from PubChem (CID 3297361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).