N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide

C17H25N3O3S — CID 4954153

IUPACN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)COc1c(C)cccc1C
InChIInChI=1S/C17H25N3O3S/c1-4-5-6-10-14(21)18-17(24)20-19-15(22)11-23-16-12(2)8-7-9-13(16)3/h7-9H,4-6,10-11H2,1-3H3,(H,19,22)(H2,18,20,21,24)
InChIKeyPCMGKLNHIWGOJX-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.28
Rot. Bonds7

About N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide

N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide (PubChem CID 4954153) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
PubChem CID4954153
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)COc1c(C)cccc1C
InChIInChI=1S/C17H25N3O3S/c1-4-5-6-10-14(21)18-17(24)20-19-15(22)11-23-16-12(2)8-7-9-13(16)3/h7-9H,4-6,10-11H2,1-3H3,(H,19,22)(H2,18,20,21,24)
InChIKeyPCMGKLNHIWGOJX-UHFFFAOYSA-N
XLogP2.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4506058
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954150
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954178
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959024
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959020
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954149
N'-[2-(2,3-dimethylphenoxy)acetyl]hexanehydrazide
CID 17343961
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280
(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6132778
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
CID 4925750

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
The IUPAC name of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide (CID 4954153) is N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
The canonical SMILES for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)NNC(=O)COc1c(C)cccc1C.
What is the InChIKey of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
The InChIKey is PCMGKLNHIWGOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-4-5-6-10-14(21)18-17(24)20-19-15(22)11-23-16-12(2)8-7-9-13(16)3/h7-9H,4-6,10-11H2,1-3H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide has a molecular weight of 351.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide is sourced from PubChem (CID 4954153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).