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

C31H54N2OS2 — CID 57113580

IUPACN-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=S)NCCCSC)ccc1CC
InChIInChI=1S/C31H54N2OS2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(34)33-29-26-28(23-22-27(29)5-2)31(35)32-24-20-25-36-3/h22-23,26H,4-21,24-25H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyZJBBSZFZCXVQED-UHFFFAOYSA-N
MW534.92 g/mol
LogP9.47
Rot. Bonds23

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

N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide (PubChem CID 57113580) has the molecular formula C31H54N2OS2 and a molecular weight of 534.92 g/mol. Its IUPAC name is N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide.

Molecular Properties

Compound NameN-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide
PubChem CID57113580
Molecular FormulaC31H54N2OS2
Molecular Weight534.92 g/mol
Exact Mass534.37
IUPAC NameN-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=S)NCCCSC)ccc1CC
InChIInChI=1S/C31H54N2OS2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(34)33-29-26-28(23-22-27(29)5-2)31(35)32-24-20-25-36-3/h22-23,26H,4-21,24-25H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyZJBBSZFZCXVQED-UHFFFAOYSA-N
XLogP9.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 59.47
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

5-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]pentanamide
CID 57208009
4-chloro-N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]butanamide
CID 88500918
N-(2-ethylphenyl)heptanamide
CID 4582103
N-(2-ethylphenyl)undecanamide
CID 5078439
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide
CID 67863129
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide
CID 102100264
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
N-[2-(diethylamino)ethyl]-N-ethyl-3-(pentanoylamino)-4-propylbenzamide
CID 152769439

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide?
The IUPAC name of N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide (CID 57113580) is N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide.
What is the SMILES notation for N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide?
The canonical SMILES for N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=S)NCCCSC)ccc1CC.
What is the InChIKey of N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide?
The InChIKey is ZJBBSZFZCXVQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2OS2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(34)33-29-26-28(23-22-27(29)5-2)31(35)32-24-20-25-36-3/h22-23,26H,4-21,24-25H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide?
N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide has a molecular weight of 534.92 g/mol, XLogP of 9.47, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-5-(3-methylsulfanylpropylcarbamothioyl)phenyl]octadecanamide is sourced from PubChem (CID 57113580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).