N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide

C21H25N3O4S — CID 4949293

IUPACN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C21H25N3O4S/c1-4-9-27-18-8-6-5-7-17(18)20(26)22-21(29)24-23-19(25)13-28-16-11-14(2)10-15(3)12-16/h5-8,10-12H,4,9,13H2,1-3H3,(H,23,25)(H2,22,24,26,29)
InChIKeySYPPQYNJUZEZFR-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.81
Rot. Bonds7

About N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide

N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide (PubChem CID 4949293) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
PubChem CID4949293
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C21H25N3O4S/c1-4-9-27-18-8-6-5-7-17(18)20(26)22-21(29)24-23-19(25)13-28-16-11-14(2)10-15(3)12-16/h5-8,10-12H,4,9,13H2,1-3H3,(H,23,25)(H2,22,24,26,29)
InChIKeySYPPQYNJUZEZFR-UHFFFAOYSA-N
XLogP2.81
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4944753
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
N'-[2-(3-methylphenoxy)acetyl]-2-propoxybenzohydrazide
CID 4931604
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4504681
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
N'-[2-(4-methylphenoxy)acetyl]-2-propoxybenzohydrazide
CID 4931603
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946159
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356149
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123164

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide (CID 4949293) is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide is CCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
The InChIKey is SYPPQYNJUZEZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-9-27-18-8-6-5-7-17(18)20(26)22-21(29)24-23-19(25)13-28-16-11-14(2)10-15(3)12-16/h5-8,10-12H,4,9,13H2,1-3H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide?
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide has a molecular weight of 415.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 4949293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).