N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide

C20H23N3O4S — CID 4949126

IUPACN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-4-26-16-7-5-15(6-8-16)19(25)21-20(28)23-22-18(24)12-27-17-10-13(2)9-14(3)11-17/h5-11H,4,12H2,1-3H3,(H,22,24)(H2,21,23,25,28)
InChIKeyKSYKSUUSSNUEKU-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.42
Rot. Bonds6

About N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide

N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide (PubChem CID 4949126) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
PubChem CID4949126
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-4-26-16-7-5-15(6-8-16)19(25)21-20(28)23-22-18(24)12-27-17-10-13(2)9-14(3)11-17/h5-11H,4,12H2,1-3H3,(H,22,24)(H2,21,23,25,28)
InChIKeyKSYKSUUSSNUEKU-UHFFFAOYSA-N
XLogP2.42
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.42
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

N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4504681
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17113048
4-butoxy-N'-[2-(3,5-dimethylphenoxy)acetyl]benzohydrazide
CID 4936299
ethyl 4-[2-[2-[(3,5-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17134000
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17074198
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262
ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4949640
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide (CID 4949126) is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is KSYKSUUSSNUEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-26-16-7-5-15(6-8-16)19(25)21-20(28)23-22-18(24)12-27-17-10-13(2)9-14(3)11-17/h5-11H,4,12H2,1-3H3,(H,22,24)(H2,21,23,25,28).
What are the key properties of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide?
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 401.49 g/mol, XLogP of 2.42, 6 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]-4-ethoxybenzamide is sourced from PubChem (CID 4949126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).