5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide

C20H24ClN3O2S — CID 19631475

IUPAC5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCN(CC)Cc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-4-24(5-2)13-14-6-9-16(10-7-14)22-20(27)23-19(25)17-12-15(21)8-11-18(17)26-3/h6-12H,4-5,13H2,1-3H3,(H2,22,23,25,27)
InChIKeyXMJSQVWNUKPFNP-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.32
Rot. Bonds7

About 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide

5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 19631475) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID19631475
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCN(CC)Cc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-4-24(5-2)13-14-6-9-16(10-7-14)22-20(27)23-19(25)17-12-15(21)8-11-18(17)26-3/h6-12H,4-5,13H2,1-3H3,(H2,22,23,25,27)
InChIKeyXMJSQVWNUKPFNP-UHFFFAOYSA-N
XLogP4.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892
N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 19631083
5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1121132
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 5034588
2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
CID 22777335
N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
CID 1227606
N-(4-butylphenyl)-5-chloro-2-methoxybenzamide
CID 3544721
5-chloro-N-[4-(diethylcarbamoyl)phenyl]-2-methoxybenzamide
CID 8503683
3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 5068179
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 19631475) is 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide is CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)cc1.
What is the InChIKey of 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is XMJSQVWNUKPFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-4-24(5-2)13-14-6-9-16(10-7-14)22-20(27)23-19(25)17-12-15(21)8-11-18(17)26-3/h6-12H,4-5,13H2,1-3H3,(H2,22,23,25,27).
What are the key properties of 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 405.95 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 19631475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).