N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide

C12H13N3OS2 — CID 17099689

IUPACN-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C12H13N3OS2/c1-7(2)10(16)14-11(17)15-12-13-8-5-3-4-6-9(8)18-12/h3-7H,1-2H3,(H2,13,14,15,16,17)
InChIKeyIXKWQIFAGKBYPC-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.77
Rot. Bonds2

About N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide

N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide (PubChem CID 17099689) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
PubChem CID17099689
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C12H13N3OS2/c1-7(2)10(16)14-11(17)15-12-13-8-5-3-4-6-9(8)18-12/h3-7H,1-2H3,(H2,13,14,15,16,17)
InChIKeyIXKWQIFAGKBYPC-UHFFFAOYSA-N
XLogP2.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
N-(1,3-benzothiazol-2-ylcarbamothioyl)naphthalene-1-carboxamide
CID 3442954
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 1339348
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide (CID 17099689) is N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide is CC(C)C(=O)NC(=S)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide?
The InChIKey is IXKWQIFAGKBYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-7(2)10(16)14-11(17)15-12-13-8-5-3-4-6-9(8)18-12/h3-7H,1-2H3,(H2,13,14,15,16,17).
What are the key properties of N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide?
N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide has a molecular weight of 279.39 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide is sourced from PubChem (CID 17099689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).