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

C20H22Cl2N2O4S — CID 3561534

IUPACN-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc(OCC)c1OCC
InChIInChI=1S/C20H22Cl2N2O4S/c1-4-26-16-9-12(10-17(27-5-2)18(16)28-6-3)19(25)24-20(29)23-13-7-8-14(21)15(22)11-13/h7-11H,4-6H2,1-3H3,(H2,23,24,25,29)
InChIKeyKWPFFSFYESNMGY-UHFFFAOYSA-N
MW457.38 g/mol
LogP5.32
Rot. Bonds8

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

N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide (PubChem CID 3561534) has the molecular formula C20H22Cl2N2O4S and a molecular weight of 457.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
PubChem CID3561534
Molecular FormulaC20H22Cl2N2O4S
Molecular Weight457.38 g/mol
Exact Mass456.07
IUPAC NameN-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc(OCC)c1OCC
InChIInChI=1S/C20H22Cl2N2O4S/c1-4-26-16-9-12(10-17(27-5-2)18(16)28-6-3)19(25)24-20(29)23-13-7-8-14(21)15(22)11-13/h7-11H,4-6H2,1-3H3,(H2,23,24,25,29)
InChIKeyKWPFFSFYESNMGY-UHFFFAOYSA-N
XLogP5.32
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 55.32
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

N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17317558
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
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-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3942706

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide (CID 3561534) is N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc(OCC)c1OCC.
What is the InChIKey of N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide?
The InChIKey is KWPFFSFYESNMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S/c1-4-26-16-9-12(10-17(27-5-2)18(16)28-6-3)19(25)24-20(29)23-13-7-8-14(21)15(22)11-13/h7-11H,4-6H2,1-3H3,(H2,23,24,25,29).
What are the key properties of N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide?
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide has a molecular weight of 457.38 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3561534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).