3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide

C17H16Cl2N2O2S — CID 5068179

IUPAC3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCCc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1
InChIInChI=1S/C17H16Cl2N2O2S/c1-3-10-4-6-12(7-5-10)20-17(24)21-16(22)13-8-11(18)9-14(19)15(13)23-2/h4-9H,3H2,1-2H3,(H2,20,21,22,24)
InChIKeyJWDVEUAKVKTGCW-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.69
Rot. Bonds4

About 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide

3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide (PubChem CID 5068179) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide
PubChem CID5068179
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC Name3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCCc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1
InChIInChI=1S/C17H16Cl2N2O2S/c1-3-10-4-6-12(7-5-10)20-17(24)21-16(22)13-8-11(18)9-14(19)15(13)23-2/h4-9H,3H2,1-2H3,(H2,20,21,22,24)
InChIKeyJWDVEUAKVKTGCW-UHFFFAOYSA-N
XLogP4.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17109734
3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 5254358
3,5-dichloro-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 22779169
3,5-dichloro-2-methoxy-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 1048337
3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 17111009
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506814
3,5-dichloro-N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17334559
5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 19631475
3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318173
3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 3333717
3,5-dichloro-4-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1395484
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide (CID 5068179) is 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide is CCc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1.
What is the InChIKey of 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is JWDVEUAKVKTGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2S/c1-3-10-4-6-12(7-5-10)20-17(24)21-16(22)13-8-11(18)9-14(19)15(13)23-2/h4-9H,3H2,1-2H3,(H2,20,21,22,24).
What are the key properties of 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide?
3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 383.30 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 5068179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).