N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide

C14H11N3OS3 — CID 739027

IUPACN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1
InChIInChI=1S/C14H11N3OS3/c1-8-4-5-9-11(7-8)21-14(15-9)17-13(19)16-12(18)10-3-2-6-20-10/h2-7H,1H3,(H2,15,16,17,18,19)
InChIKeyNZHMXRNRVISYPP-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.79
Rot. Bonds2

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

N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 739027) has the molecular formula C14H11N3OS3 and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
PubChem CID739027
Molecular FormulaC14H11N3OS3
Molecular Weight333.46 g/mol
Exact Mass333.01
IUPAC NameN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1
InChIInChI=1S/C14H11N3OS3/c1-8-4-5-9-11(7-8)21-14(15-9)17-13(19)16-12(18)10-3-2-6-20-10/h2-7H,1H3,(H2,15,16,17,18,19)
InChIKeyNZHMXRNRVISYPP-UHFFFAOYSA-N
XLogP3.79
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, N-2-benzothiazolyl-4-nitro-
CID 215271
Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-2-Benzothiazolylbenzeneacetamide
CID 591403
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 670282
N-Benzothiazol-2-yl-benzamide
CID 689669
Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 953485
N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 2155389
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxamide
CID 8892653
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 1225609
N-(6-methylbenzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 739615

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide (CID 739027) is N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide is Cc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1.
What is the InChIKey of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is NZHMXRNRVISYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS3/c1-8-4-5-9-11(7-8)21-14(15-9)17-13(19)16-12(18)10-3-2-6-20-10/h2-7H,1H3,(H2,15,16,17,18,19).
What are the key properties of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 739027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).