propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate

C16H19N3O3S2 — CID 17128406

IUPACpropan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCC(=O)NC(=S)Nc1nc2ccc(C(=O)OC(C)C)cc2s1
InChIInChI=1S/C16H19N3O3S2/c1-4-5-13(20)18-15(23)19-16-17-11-7-6-10(8-12(11)24-16)14(21)22-9(2)3/h6-9H,4-5H2,1-3H3,(H2,17,18,19,20,23)
InChIKeyWWDMNZAMVRLSTO-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.47
Rot. Bonds5

About propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate

propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 17128406) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID17128406
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Namepropan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCC(=O)NC(=S)Nc1nc2ccc(C(=O)OC(C)C)cc2s1
InChIInChI=1S/C16H19N3O3S2/c1-4-5-13(20)18-15(23)19-16-17-11-7-6-10(8-12(11)24-16)14(21)22-9(2)3/h6-9H,4-5H2,1-3H3,(H2,17,18,19,20,23)
InChIKeyWWDMNZAMVRLSTO-UHFFFAOYSA-N
XLogP3.47
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128386
propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128411
butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910
propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128343
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192852
propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128254
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128279
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate (CID 17128406) is propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate is CCCC(=O)NC(=S)Nc1nc2ccc(C(=O)OC(C)C)cc2s1.
What is the InChIKey of propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is WWDMNZAMVRLSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-4-5-13(20)18-15(23)19-16-17-11-7-6-10(8-12(11)24-16)14(21)22-9(2)3/h6-9H,4-5H2,1-3H3,(H2,17,18,19,20,23).
What are the key properties of propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).