N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide

C24H30ClN3O5S — CID 17115688

IUPACN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1
InChIInChI=1S/C24H30ClN3O5S/c1-5-9-21(29)26-16-10-11-17(25)18(14-16)27-24(34)28-23(30)15-12-19(31-6-2)22(33-8-4)20(13-15)32-7-3/h10-14H,5-9H2,1-4H3,(H,26,29)(H2,27,28,30,34)
InChIKeyUSGYPYMMABLLME-UHFFFAOYSA-N
MW508.04 g/mol
LogP5.40
Rot. Bonds11

About N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide

N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide (PubChem CID 17115688) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
PubChem CID17115688
Molecular FormulaC24H30ClN3O5S
Molecular Weight508.04 g/mol
Exact Mass507.16
IUPAC NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1
InChIInChI=1S/C24H30ClN3O5S/c1-5-9-21(29)26-16-10-11-17(25)18(14-16)27-24(34)28-23(30)15-12-19(31-6-2)22(33-8-4)20(13-15)32-7-3/h10-14H,5-9H2,1-4H3,(H,26,29)(H2,27,28,30,34)
InChIKeyUSGYPYMMABLLME-UHFFFAOYSA-N
XLogP5.40
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
CID 17174639
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3769873
N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
CID 4512216
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17202800

Frequently Asked Questions

What is the IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide (CID 17115688) is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1.
What is the InChIKey of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The InChIKey is USGYPYMMABLLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-5-9-21(29)26-16-10-11-17(25)18(14-16)27-24(34)28-23(30)15-12-19(31-6-2)22(33-8-4)20(13-15)32-7-3/h10-14H,5-9H2,1-4H3,(H,26,29)(H2,27,28,30,34).
What are the key properties of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide has a molecular weight of 508.04 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 17115688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).