N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide

C24H33N3O4S — CID 3486164

IUPACN-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2)cc(OCC)c1OCC
InChIInChI=1S/C24H33N3O4S/c1-6-27(7-2)19-13-11-18(12-14-19)25-24(32)26-23(28)17-15-20(29-8-3)22(31-10-5)21(16-17)30-9-4/h11-16H,6-10H2,1-5H3,(H2,25,26,28,32)
InChIKeyDWKGLRBNWPHLFI-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.86
Rot. Bonds11

About N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide

N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide (PubChem CID 3486164) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
PubChem CID3486164
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2)cc(OCC)c1OCC
InChIInChI=1S/C24H33N3O4S/c1-6-27(7-2)19-13-11-18(12-14-19)25-24(32)26-23(28)17-15-20(29-8-3)22(31-10-5)21(16-17)30-9-4/h11-16H,6-10H2,1-5H3,(H2,25,26,28,32)
InChIKeyDWKGLRBNWPHLFI-UHFFFAOYSA-N
XLogP4.86
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 17109789
dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 3951324
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
CID 881518

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide (CID 3486164) is N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2)cc(OCC)c1OCC.
What is the InChIKey of N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The InChIKey is DWKGLRBNWPHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-6-27(7-2)19-13-11-18(12-14-19)25-24(32)26-23(28)17-15-20(29-8-3)22(31-10-5)21(16-17)30-9-4/h11-16H,6-10H2,1-5H3,(H2,25,26,28,32).
What are the key properties of N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide has a molecular weight of 459.61 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3486164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).