N-ethyl-2-(pentanoylcarbamothioylamino)benzamide

C15H21N3O2S — CID 4949625

IUPACN-ethyl-2-(pentanoylcarbamothioylamino)benzamide
SMILESCCCCC(=O)NC(=S)Nc1ccccc1C(=O)NCC
InChIInChI=1S/C15H21N3O2S/c1-3-5-10-13(19)18-15(21)17-12-9-7-6-8-11(12)14(20)16-4-2/h6-9H,3-5,10H2,1-2H3,(H,16,20)(H2,17,18,19,21)
InChIKeyXZDJETREIHFRIR-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.44
Rot. Bonds6

About N-ethyl-2-(pentanoylcarbamothioylamino)benzamide

N-ethyl-2-(pentanoylcarbamothioylamino)benzamide (PubChem CID 4949625) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-ethyl-2-(pentanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-2-(pentanoylcarbamothioylamino)benzamide
PubChem CID4949625
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-ethyl-2-(pentanoylcarbamothioylamino)benzamide
SMILESCCCCC(=O)NC(=S)Nc1ccccc1C(=O)NCC
InChIInChI=1S/C15H21N3O2S/c1-3-5-10-13(19)18-15(21)17-12-9-7-6-8-11(12)14(20)16-4-2/h6-9H,3-5,10H2,1-2H3,(H,16,20)(H2,17,18,19,21)
InChIKeyXZDJETREIHFRIR-UHFFFAOYSA-N
XLogP2.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483
N,N'-bis[2-(butylcarbamoyl)phenyl]hexanediamide
CID 17149668
N-(2-methylpropyl)-2-(pentanoylamino)benzamide
CID 34734618
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
CID 54792273
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
N-ethyl-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045912
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
N-(naphthalen-1-ylcarbamothioyl)undecanamide
CID 166518646

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(pentanoylcarbamothioylamino)benzamide?
The IUPAC name of N-ethyl-2-(pentanoylcarbamothioylamino)benzamide (CID 4949625) is N-ethyl-2-(pentanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-ethyl-2-(pentanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-ethyl-2-(pentanoylcarbamothioylamino)benzamide is CCCCC(=O)NC(=S)Nc1ccccc1C(=O)NCC.
What is the InChIKey of N-ethyl-2-(pentanoylcarbamothioylamino)benzamide?
The InChIKey is XZDJETREIHFRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-5-10-13(19)18-15(21)17-12-9-7-6-8-11(12)14(20)16-4-2/h6-9H,3-5,10H2,1-2H3,(H,16,20)(H2,17,18,19,21).
What are the key properties of N-ethyl-2-(pentanoylcarbamothioylamino)benzamide?
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide has a molecular weight of 307.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(pentanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 4949625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).