N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide

C20H24N2O2S — CID 19188536

IUPACN-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NC(=S)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H24N2O2S/c1-14-6-10-18(11-7-14)24-12-4-5-19(23)22-20(25)21-17-9-8-15(2)16(3)13-17/h6-11,13H,4-5,12H2,1-3H3,(H2,21,22,23,25)
InChIKeyDFSMVXYBDRUJNP-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.28
Rot. Bonds6

About N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide

N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide (PubChem CID 19188536) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
PubChem CID19188536
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NC(=S)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H24N2O2S/c1-14-6-10-18(11-7-14)24-12-4-5-19(23)22-20(25)21-17-9-8-15(2)16(3)13-17/h6-11,13H,4-5,12H2,1-3H3,(H2,21,22,23,25)
InChIKeyDFSMVXYBDRUJNP-UHFFFAOYSA-N
XLogP4.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.28
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

N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188591
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188606
methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188564
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide
CID 19188720
4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188516
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188389
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
N-(4-ethoxy-3-methoxyphenyl)-4-(4-methylphenoxy)butanamide
CID 9103080

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide (CID 19188536) is N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)NC(=S)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
The InChIKey is DFSMVXYBDRUJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14-6-10-18(11-7-14)24-12-4-5-19(23)22-20(25)21-17-9-8-15(2)16(3)13-17/h6-11,13H,4-5,12H2,1-3H3,(H2,21,22,23,25).
What are the key properties of N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide has a molecular weight of 356.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 19188536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).