3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide

C17H25N3O3S — CID 17219309

IUPAC3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NCCOC)c1
InChIInChI=1S/C17H25N3O3S/c1-3-4-5-9-15(21)20-17(24)19-14-8-6-7-13(12-14)16(22)18-10-11-23-2/h6-8,12H,3-5,9-11H2,1-2H3,(H,18,22)(H2,19,20,21,24)
InChIKeyZGNOAHPLEMUMNW-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.46
Rot. Bonds9

About 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide

3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide (PubChem CID 17219309) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
PubChem CID17219309
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NCCOC)c1
InChIInChI=1S/C17H25N3O3S/c1-3-4-5-9-15(21)20-17(24)19-14-8-6-7-13(12-14)16(22)18-10-11-23-2/h6-8,12H,3-5,9-11H2,1-2H3,(H,18,22)(H2,19,20,21,24)
InChIKeyZGNOAHPLEMUMNW-UHFFFAOYSA-N
XLogP2.46
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
3-(hexanoylamino)-N-(2-methoxyethyl)benzamide
CID 17219031
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide
CID 17219277
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
CID 54791193
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791215

Frequently Asked Questions

What is the IUPAC name of 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide (CID 17219309) is 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide is CCCCCC(=O)NC(=S)Nc1cccc(C(=O)NCCOC)c1.
What is the InChIKey of 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide?
The InChIKey is ZGNOAHPLEMUMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-4-5-9-15(21)20-17(24)19-14-8-6-7-13(12-14)16(22)18-10-11-23-2/h6-8,12H,3-5,9-11H2,1-2H3,(H,18,22)(H2,19,20,21,24).
What are the key properties of 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide?
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide has a molecular weight of 351.47 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 17219309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).