N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide

C20H20N4O3S2 — CID 22778881

IUPACN-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc(OC)c3)cc2s1
InChIInChI=1S/C20H20N4O3S2/c1-3-5-17(25)23-20-22-15-9-8-13(11-16(15)29-20)21-19(28)24-18(26)12-6-4-7-14(10-12)27-2/h4,6-11H,3,5H2,1-2H3,(H,22,23,25)(H2,21,24,26,28)
InChIKeyXJCNHRRGBYFFLF-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.17
Rot. Bonds6

About N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide

N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide (PubChem CID 22778881) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
PubChem CID22778881
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc(OC)c3)cc2s1
InChIInChI=1S/C20H20N4O3S2/c1-3-5-17(25)23-20-22-15-9-8-13(11-16(15)29-20)21-19(28)24-18(26)12-6-4-7-14(10-12)27-2/h4,6-11H,3,5H2,1-2H3,(H,22,23,25)(H2,21,24,26,28)
InChIKeyXJCNHRRGBYFFLF-UHFFFAOYSA-N
XLogP4.17
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 3160184
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-methylbenzamide
CID 19629659
N-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289848
4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17098569
N-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226248
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4506792

Frequently Asked Questions

What is the IUPAC name of N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide (CID 22778881) is N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide is CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc(OC)c3)cc2s1.
What is the InChIKey of N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is XJCNHRRGBYFFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-3-5-17(25)23-20-22-15-9-8-13(11-16(15)29-20)21-19(28)24-18(26)12-6-4-7-14(10-12)27-2/h4,6-11H,3,5H2,1-2H3,(H,22,23,25)(H2,21,24,26,28).
What are the key properties of N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide?
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 428.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 22778881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).