3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide

C20H19BrN4O3S2 — CID 23100746

IUPAC3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)cc2s1
InChIInChI=1S/C20H19BrN4O3S2/c1-3-4-17(26)24-20-23-14-7-6-12(10-16(14)30-20)22-19(29)25-18(27)11-5-8-15(28-2)13(21)9-11/h5-10H,3-4H2,1-2H3,(H,23,24,26)(H2,22,25,27,29)
InChIKeyKYUHNTKMXYISPF-UHFFFAOYSA-N
MW507.44 g/mol
LogP4.93
Rot. Bonds6

About 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide (PubChem CID 23100746) has the molecular formula C20H19BrN4O3S2 and a molecular weight of 507.44 g/mol. Its IUPAC name is 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
PubChem CID23100746
Molecular FormulaC20H19BrN4O3S2
Molecular Weight507.44 g/mol
Exact Mass506.01
IUPAC Name3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)cc2s1
InChIInChI=1S/C20H19BrN4O3S2/c1-3-4-17(26)24-20-23-14-7-6-12(10-16(14)30-20)22-19(29)25-18(27)11-5-8-15(28-2)13(21)9-11/h5-10H,3-4H2,1-2H3,(H,23,24,26)(H2,22,25,27,29)
InChIKeyKYUHNTKMXYISPF-UHFFFAOYSA-N
XLogP4.93
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 54.93
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

N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
CID 22778881
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128386
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 3160184
5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17313994
4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17098569
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-methylbenzamide
CID 19629659

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide (CID 23100746) is 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide is CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)cc2s1.
What is the InChIKey of 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is KYUHNTKMXYISPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3S2/c1-3-4-17(26)24-20-23-14-7-6-12(10-16(14)30-20)22-19(29)25-18(27)11-5-8-15(28-2)13(21)9-11/h5-10H,3-4H2,1-2H3,(H,23,24,26)(H2,22,25,27,29).
What are the key properties of 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 507.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 23100746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).