N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide

C18H19Cl2N3O2S — CID 87564001

IUPACN-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide
SMILESCCCCOc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C18H19Cl2N3O2S/c1-2-3-8-25-16-14(19)9-11(10-15(16)20)17(24)23-18(26)22-13-6-4-12(21)5-7-13/h4-7,9-10H,2-3,8,21H2,1H3,(H2,22,23,24,26)
InChIKeyHSAHVLXLEQFBRK-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.88
Rot. Bonds6

About N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide

N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide (PubChem CID 87564001) has the molecular formula C18H19Cl2N3O2S and a molecular weight of 412.34 g/mol. Its IUPAC name is N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide
PubChem CID87564001
Molecular FormulaC18H19Cl2N3O2S
Molecular Weight412.34 g/mol
Exact Mass411.06
IUPAC NameN-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide
SMILESCCCCOc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C18H19Cl2N3O2S/c1-2-3-8-25-16-14(19)9-11(10-15(16)20)17(24)23-18(26)22-13-6-4-12(21)5-7-13/h4-7,9-10H,2-3,8,21H2,1H3,(H2,22,23,24,26)
InChIKeyHSAHVLXLEQFBRK-UHFFFAOYSA-N
XLogP4.88
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-butoxy-3,5-dichlorobenzoyl)amino]benzoate
CID 18848348
N-(4-acetamidophenyl)-3,5-dichloro-4-pentoxybenzamide
CID 18848410
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325
3,5-dichloro-N-(4-chlorophenyl)-4-heptoxybenzamide
CID 18848534
4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4951613
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
3,5-dichloro-4-pentoxy-N-(4-sulfamoylphenyl)benzamide
CID 18848400
N-(3-amino-4-methoxyphenyl)-4-butoxy-3-chloro-5-methoxybenzamide;hydrochloride
CID 119420177
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
4-butoxy-3-chloro-N-(4-chlorophenyl)-5-ethoxybenzamide
CID 7900588

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide?
The IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide (CID 87564001) is N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide.
What is the SMILES notation for N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide?
The canonical SMILES for N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide is CCCCOc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1Cl.
What is the InChIKey of N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide?
The InChIKey is HSAHVLXLEQFBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S/c1-2-3-8-25-16-14(19)9-11(10-15(16)20)17(24)23-18(26)22-13-6-4-12(21)5-7-13/h4-7,9-10H,2-3,8,21H2,1H3,(H2,22,23,24,26).
What are the key properties of N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide?
N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide has a molecular weight of 412.34 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)carbamothioyl]-4-butoxy-3,5-dichlorobenzamide is sourced from PubChem (CID 87564001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).