5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide

C18H27ClN2OS2 — CID 57208009

IUPAC5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide
SMILESCCc1ccc(C(=S)NCCCSC)cc1NC(=O)CCCCCl
InChIInChI=1S/C18H27ClN2OS2/c1-3-14-8-9-15(18(23)20-11-6-12-24-2)13-16(14)21-17(22)7-4-5-10-19/h8-9,13H,3-7,10-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHBEMRLLWMBMFFF-UHFFFAOYSA-N
MW387.01 g/mol
LogP4.61
Rot. Bonds11

About 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide

5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide (PubChem CID 57208009) has the molecular formula C18H27ClN2OS2 and a molecular weight of 387.01 g/mol. Its IUPAC name is 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide
PubChem CID57208009
Molecular FormulaC18H27ClN2OS2
Molecular Weight387.01 g/mol
Exact Mass386.13
IUPAC Name5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide
SMILESCCc1ccc(C(=S)NCCCSC)cc1NC(=O)CCCCCl
InChIInChI=1S/C18H27ClN2OS2/c1-3-14-8-9-15(18(23)20-11-6-12-24-2)13-16(14)21-17(22)7-4-5-10-19/h8-9,13H,3-7,10-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHBEMRLLWMBMFFF-UHFFFAOYSA-N
XLogP4.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.01
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide
CID 88500918
N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide
CID 57113580
N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide
CID 54567207
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
3-(5-chloropentanoylamino)-4-fluorobenzamide
CID 43698667
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
3-(3-chloropropanoylamino)-N,N,4-trimethylbenzamide
CID 43698528
N-[2-(diethylamino)ethyl]-N-ethyl-3-(pentanoylamino)-4-propylbenzamide
CID 152769439
N-(2-tert-butylphenyl)-5-chloropentanamide
CID 43697568
3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide
CID 119714202
5-chloro-N-(2,4-dichlorophenyl)pentanamide
CID 28727917
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide?
The IUPAC name of 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide (CID 57208009) is 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide.
What is the SMILES notation for 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide?
The canonical SMILES for 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide is CCc1ccc(C(=S)NCCCSC)cc1NC(=O)CCCCCl.
What is the InChIKey of 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide?
The InChIKey is HBEMRLLWMBMFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2OS2/c1-3-14-8-9-15(18(23)20-11-6-12-24-2)13-16(14)21-17(22)7-4-5-10-19/h8-9,13H,3-7,10-12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide?
5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide has a molecular weight of 387.01 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide is sourced from PubChem (CID 57208009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).