3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide

C18H16Cl3N3O3S — CID 17109734

IUPAC3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1
InChIInChI=1S/C18H16Cl3N3O3S/c1-3-15(25)22-10-4-5-12(20)14(8-10)23-18(28)24-17(26)11-6-9(19)7-13(21)16(11)27-2/h4-8H,3H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyCGINPBNAQYRTNW-UHFFFAOYSA-N
MW460.77 g/mol
LogP5.13
Rot. Bonds5

About 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide

3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17109734) has the molecular formula C18H16Cl3N3O3S and a molecular weight of 460.77 g/mol. Its IUPAC name is 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID17109734
Molecular FormulaC18H16Cl3N3O3S
Molecular Weight460.77 g/mol
Exact Mass459.00
IUPAC Name3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1
InChIInChI=1S/C18H16Cl3N3O3S/c1-3-15(25)22-10-4-5-12(20)14(8-10)23-18(28)24-17(26)11-6-9(19)7-13(21)16(11)27-2/h4-8H,3H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyCGINPBNAQYRTNW-UHFFFAOYSA-N
XLogP5.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
CID 17317202
3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 5068179
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 978365
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
3,5-dichloro-2-methoxy-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 1048337
3,5-dibromo-N-[2-chloro-5-(propanoylamino)phenyl]-2-methoxybenzamide
CID 17117679
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506814
3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 5254358
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
4-bromo-N-[2-chloro-5-(propanoylamino)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 1255864
3,5-dichloro-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 22779169
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide (CID 17109734) is 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide is CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c1.
What is the InChIKey of 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is CGINPBNAQYRTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O3S/c1-3-15(25)22-10-4-5-12(20)14(8-10)23-18(28)24-17(26)11-6-9(19)7-13(21)16(11)27-2/h4-8H,3H2,1-2H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide?
3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 460.77 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17109734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).