N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide

C17H16Cl2N2O2S — CID 19188389

IUPACN-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O2S/c18-14-9-8-12(11-15(14)19)20-17(24)21-16(22)7-4-10-23-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H2,20,21,22,24)
InChIKeyMCIYDTVYZISEGB-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.67
Rot. Bonds6

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

N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide (PubChem CID 19188389) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
PubChem CID19188389
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC NameN-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O2S/c18-14-9-8-12(11-15(14)19)20-17(24)21-16(22)7-4-10-23-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H2,20,21,22,24)
InChIKeyMCIYDTVYZISEGB-UHFFFAOYSA-N
XLogP4.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide
CID 19188720
N-[(3,5-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188390
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
CID 19188429
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188376
4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide
CID 19188430
4-(4-chlorophenoxy)-N-[(2-chlorophenyl)carbamothioyl]butanamide
CID 19188853
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188536
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide (CID 19188389) is N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide?
The InChIKey is MCIYDTVYZISEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2S/c18-14-9-8-12(11-15(14)19)20-17(24)21-16(22)7-4-10-23-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H2,20,21,22,24).
What are the key properties of N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide?
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide has a molecular weight of 383.30 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide is sourced from PubChem (CID 19188389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).