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

C19H17ClN4O2S2 — CID 22779775

IUPACN-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C19H17ClN4O2S2/c1-2-3-16(25)23-19-22-14-9-8-13(10-15(14)28-19)21-18(27)24-17(26)11-4-6-12(20)7-5-11/h4-10H,2-3H2,1H3,(H,22,23,25)(H2,21,24,26,27)
InChIKeyUTMGVGZJZMIZJQ-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.82
Rot. Bonds5

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

N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide (PubChem CID 22779775) has the molecular formula C19H17ClN4O2S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
PubChem CID22779775
Molecular FormulaC19H17ClN4O2S2
Molecular Weight432.96 g/mol
Exact Mass432.05
IUPAC NameN-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C19H17ClN4O2S2/c1-2-3-16(25)23-19-22-14-9-8-13(10-15(14)28-19)21-18(27)24-17(26)11-4-6-12(20)7-5-11/h4-10H,2-3H2,1H3,(H,22,23,25)(H2,21,24,26,27)
InChIKeyUTMGVGZJZMIZJQ-UHFFFAOYSA-N
XLogP4.82
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-methoxybenzamide
CID 22778881
4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17098569
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17313994
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
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17202800
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-methylbenzamide
CID 19629659
N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide
CID 21170079

Frequently Asked Questions

What is the IUPAC name of N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide (CID 22779775) is N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide is CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2s1.
What is the InChIKey of N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide?
The InChIKey is UTMGVGZJZMIZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S2/c1-2-3-16(25)23-19-22-14-9-8-13(10-15(14)28-19)21-18(27)24-17(26)11-4-6-12(20)7-5-11/h4-10H,2-3H2,1H3,(H,22,23,25)(H2,21,24,26,27).
What are the key properties of N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide?
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide has a molecular weight of 432.96 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 22779775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).