4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide

C19H20Cl2N2O4S — CID 3250470

IUPAC4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
SMILESCOC1=CC(=C(C=C1)OC)NC(=S)NC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl
InChIInChI=1S/C19H20Cl2N2O4S/c1-25-13-6-8-17(26-2)15(11-13)22-19(28)23-18(24)4-3-9-27-16-7-5-12(20)10-14(16)21/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24,28)
InChIKeyUKHSITAIVDSGCE-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.00
Rot. Bonds8

About 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide (PubChem CID 3250470) has the molecular formula C19H20Cl2N2O4S and a molecular weight of 443.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
PubChem CID3250470
Molecular FormulaC19H20Cl2N2O4S
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
SMILESCOC1=CC(=C(C=C1)OC)NC(=S)NC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl
InChIInChI=1S/C19H20Cl2N2O4S/c1-25-13-6-8-17(26-2)15(11-13)22-19(28)23-18(24)4-3-9-27-16-7-5-12(20)10-14(16)21/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24,28)
InChIKeyUKHSITAIVDSGCE-UHFFFAOYSA-N
XLogP5.00
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity514

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-{[(acetylamino)carbothioyl]amino}phenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 1048320
N-{[(4-{[(2,4-dichlorophenoxy)acetyl]amino}phenyl)amino]carbonothioyl}propanamide
CID 1303202
N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide
CID 1428119
1-(4-Chloro-2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)thiourea
CID 2210502
N-{3-[({[2-(2,4-dichlorophenoxy)propanoyl]amino}carbonothioyl)amino]phenyl}butanamide
CID 2958889
4-(2,4-dichlorophenoxy)-N-[methyl(phenyl)carbamothioyl]butanamide
CID 1791576
4-(2,4-dichlorophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]butanamide
CID 1792628
4-(2,4-dichlorophenoxy)-N-[(2-methoxyphenyl)carbamothioyl]butanamide
CID 1792664
N-[4-[(4-chloro-2,5-dimethoxy-phenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
N-(2,5-Dimethoxyphenyl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 7275264
2-(2-chlorophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 707232
4-(4-chlorophenoxy)-N-(2,5-dimethoxyphenyl)butanamide
CID 1565083

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide (CID 3250470) is 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide is COC1=CC(=C(C=C1)OC)NC(=S)NC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
The InChIKey is UKHSITAIVDSGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4S/c1-25-13-6-8-17(26-2)15(11-13)22-19(28)23-18(24)4-3-9-27-16-7-5-12(20)10-14(16)21/h5-8,10-11H,3-4,9H2,1-2H3,(H2,22,23,24,28).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide has a molecular weight of 443.30 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 3250470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).