N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide

C21H27N3O3S — CID 19631083

IUPACN-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCCN(CC)Cc1ccc(NC(=S)NC(=O)c2c(OC)cccc2OC)cc1
InChIInChI=1S/C21H27N3O3S/c1-5-24(6-2)14-15-10-12-16(13-11-15)22-21(28)23-20(25)19-17(26-3)8-7-9-18(19)27-4/h7-13H,5-6,14H2,1-4H3,(H2,22,23,25,28)
InChIKeyRACPEIAHLZFISX-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.67
Rot. Bonds8

About N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide

N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 19631083) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID19631083
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCCN(CC)Cc1ccc(NC(=S)NC(=O)c2c(OC)cccc2OC)cc1
InChIInChI=1S/C21H27N3O3S/c1-5-24(6-2)14-15-10-12-16(13-11-15)22-21(28)23-20(25)19-17(26-3)8-7-9-18(19)27-4/h7-13H,5-6,14H2,1-4H3,(H2,22,23,25,28)
InChIKeyRACPEIAHLZFISX-UHFFFAOYSA-N
XLogP3.67
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 19631475
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779683
2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
CID 22777335
N-(4-ethylphenyl)-2,6-dimethoxybenzamide
CID 596670
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17335731
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424
N-[(2-hydroxyphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954653
N-ethanethioyl-2,6-dimethoxybenzamide
CID 849614
3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17230007
2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334585

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide (CID 19631083) is N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide is CCN(CC)Cc1ccc(NC(=S)NC(=O)c2c(OC)cccc2OC)cc1.
What is the InChIKey of N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is RACPEIAHLZFISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-5-24(6-2)14-15-10-12-16(13-11-15)22-21(28)23-20(25)19-17(26-3)8-7-9-18(19)27-4/h7-13H,5-6,14H2,1-4H3,(H2,22,23,25,28).
What are the key properties of N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 401.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 19631083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).