3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide

C21H24ClN3O3S — CID 91310284

IUPAC3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-3-4-5-6-19(26)23-15-8-10-16(11-9-15)24-21(29)25-20(27)14-7-12-18(28-2)17(22)13-14/h7-13H,3-6H2,1-2H3,(H,23,26)(H2,24,25,27,29)
InChIKeyYBLVFBIZAOXRRG-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.99
Rot. Bonds8

About 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide

3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 91310284) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID91310284
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-3-4-5-6-19(26)23-15-8-10-16(11-9-15)24-21(29)25-20(27)14-7-12-18(28-2)17(22)13-14/h7-13H,3-6H2,1-2H3,(H,23,26)(H2,24,25,27,29)
InChIKeyYBLVFBIZAOXRRG-UHFFFAOYSA-N
XLogP4.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
CID 4958993
propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
CID 2278731
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide
CID 90780123
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540
3-chloro-4-methoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2178714
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide (CID 91310284) is 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide is CCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is YBLVFBIZAOXRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-3-4-5-6-19(26)23-15-8-10-16(11-9-15)24-21(29)25-20(27)14-7-12-18(28-2)17(22)13-14/h7-13H,3-6H2,1-2H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide?
3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 433.96 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 91310284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).