N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide

C15H13N3OS3 — CID 17100360

IUPACN-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccc(C)c2sc(NC(=S)NC(=O)c3cccs3)nc12
InChIInChI=1S/C15H13N3OS3/c1-8-5-6-9(2)12-11(8)16-15(22-12)18-14(20)17-13(19)10-4-3-7-21-10/h3-7H,1-2H3,(H2,16,17,18,19,20)
InChIKeyVACXZZAGXNPHFG-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.10
Rot. Bonds2

About N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide

N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 17100360) has the molecular formula C15H13N3OS3 and a molecular weight of 347.49 g/mol. Its IUPAC name is N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
PubChem CID17100360
Molecular FormulaC15H13N3OS3
Molecular Weight347.49 g/mol
Exact Mass347.02
IUPAC NameN-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccc(C)c2sc(NC(=S)NC(=O)c3cccs3)nc12
InChIInChI=1S/C15H13N3OS3/c1-8-5-6-9(2)12-11(8)16-15(22-12)18-14(20)17-13(19)10-4-3-7-21-10/h3-7H,1-2H3,(H2,16,17,18,19,20)
InChIKeyVACXZZAGXNPHFG-UHFFFAOYSA-N
XLogP4.10
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.10
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

N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide
CID 17100359
N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide
CID 90601820
5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
CID 17104551
N-[(2-methylquinolin-8-yl)carbamothioyl]thiophene-2-carboxamide
CID 778896
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17104557
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
CID 17273939
N-[(5-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4937653
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 16934138
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 5175137
N-[(4-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187838

Frequently Asked Questions

What is the IUPAC name of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide (CID 17100360) is N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide is Cc1ccc(C)c2sc(NC(=S)NC(=O)c3cccs3)nc12.
What is the InChIKey of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is VACXZZAGXNPHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS3/c1-8-5-6-9(2)12-11(8)16-15(22-12)18-14(20)17-13(19)10-4-3-7-21-10/h3-7H,1-2H3,(H2,16,17,18,19,20).
What are the key properties of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 347.49 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 17100360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).