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

C18H17Cl2N3O4S — CID 3247617

IUPAC4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O4S/c1-11-4-6-13(23(25)26)10-15(11)21-18(28)22-17(24)3-2-8-27-16-7-5-12(19)9-14(16)20/h4-7,9-10H,2-3,8H2,1H3,(H2,21,22,24,28)
InChIKeyDZXXZHJFWNUYDE-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.88
Rot. Bonds7

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

4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide (PubChem CID 3247617) has the molecular formula C18H17Cl2N3O4S and a molecular weight of 442.32 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
PubChem CID3247617
Molecular FormulaC18H17Cl2N3O4S
Molecular Weight442.32 g/mol
Exact Mass441.03
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O4S/c1-11-4-6-13(23(25)26)10-15(11)21-18(28)22-17(24)3-2-8-27-16-7-5-12(19)9-14(16)20/h4-7,9-10H,2-3,8H2,1H3,(H2,21,22,24,28)
InChIKeyDZXXZHJFWNUYDE-UHFFFAOYSA-N
XLogP4.88
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)butanamide
CID 2843072
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
N-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-5-nitrobenzamide
CID 60599919
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 720864
N-[(5-chloro-2-methylphenyl)carbamothioyl]pentanamide
CID 19187754
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
CID 17371463
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide (CID 3247617) is 4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide?
The InChIKey is DZXXZHJFWNUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S/c1-11-4-6-13(23(25)26)10-15(11)21-18(28)22-17(24)3-2-8-27-16-7-5-12(19)9-14(16)20/h4-7,9-10H,2-3,8H2,1H3,(H2,21,22,24,28).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide has a molecular weight of 442.32 g/mol, XLogP of 4.88, 7 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-methyl-5-nitrophenyl)carbamothioyl]butanamide is sourced from PubChem (CID 3247617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).