4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide

C18H19ClN2O3S — CID 19188819

IUPAC4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
SMILESCOc1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O3S/c1-23-16-5-2-4-14(12-16)20-18(25)21-17(22)6-3-11-24-15-9-7-13(19)8-10-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,20,21,22,25)
InChIKeyKOAXWIFJOMAZMC-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.02
Rot. Bonds7

About 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide

4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide (PubChem CID 19188819) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
PubChem CID19188819
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
SMILESCOc1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O3S/c1-23-16-5-2-4-14(12-16)20-18(25)21-17(22)6-3-11-24-15-9-7-13(19)8-10-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,20,21,22,25)
InChIKeyKOAXWIFJOMAZMC-UHFFFAOYSA-N
XLogP4.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3,5-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188390
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188389
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395
N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188591
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188878
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
4-(4-chlorophenoxy)-N-[(2-chlorophenyl)carbamothioyl]butanamide
CID 19188853
ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188836
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide (CID 19188819) is 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide is COc1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide?
The InChIKey is KOAXWIFJOMAZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-23-16-5-2-4-14(12-16)20-18(25)21-17(22)6-3-11-24-15-9-7-13(19)8-10-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,20,21,22,25).
What are the key properties of 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide?
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide has a molecular weight of 378.88 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 19188819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).