N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide

C13H16Cl2N2OS — CID 46762734

IUPACN-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2OS/c1-2-3-4-12(18)17-13(19)16-8-9-5-6-10(14)7-11(9)15/h5-7H,2-4,8H2,1H3,(H2,16,17,18,19)
InChIKeyWVKKGNOULQYUMD-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.67
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide

N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide (PubChem CID 46762734) has the molecular formula C13H16Cl2N2OS and a molecular weight of 319.26 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
PubChem CID46762734
Molecular FormulaC13H16Cl2N2OS
Molecular Weight319.26 g/mol
Exact Mass318.04
IUPAC NameN-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2OS/c1-2-3-4-12(18)17-13(19)16-8-9-5-6-10(14)7-11(9)15/h5-7H,2-4,8H2,1H3,(H2,16,17,18,19)
InChIKeyWVKKGNOULQYUMD-UHFFFAOYSA-N
XLogP3.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
CID 3253432
2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 46762743
N-[(5-chloro-2-methylphenyl)carbamothioyl]pentanamide
CID 19187754
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2,2-diphenylacetamide
CID 46762705
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
CID 54777247
1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3683880
3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide
CID 46762717
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657
N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
CID 2725843

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide (CID 46762734) is N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide is CCCCC(=O)NC(=S)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide?
The InChIKey is WVKKGNOULQYUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS/c1-2-3-4-12(18)17-13(19)16-8-9-5-6-10(14)7-11(9)15/h5-7H,2-4,8H2,1H3,(H2,16,17,18,19).
What are the key properties of N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide?
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide has a molecular weight of 319.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide is sourced from PubChem (CID 46762734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).