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

C20H23N3O4S — CID 17344063

IUPACN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2cccc(C)c2C)c1
InChIInChI=1S/C20H23N3O4S/c1-4-26-16-9-6-8-15(11-16)19(25)21-20(28)23-22-18(24)12-27-17-10-5-7-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,22,24)(H2,21,23,25,28)
InChIKeySWZLLIPWJNIUCZ-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.42
Rot. Bonds6

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

N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide (PubChem CID 17344063) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
PubChem CID17344063
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2cccc(C)c2C)c1
InChIInChI=1S/C20H23N3O4S/c1-4-26-16-9-6-8-15(11-16)19(25)21-20(28)23-22-18(24)12-27-17-10-5-7-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,22,24)(H2,21,23,25,28)
InChIKeySWZLLIPWJNIUCZ-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-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
CID 17344054
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17150185
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140059
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134798

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide (CID 17344063) is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)NNC(=O)COc2cccc(C)c2C)c1.
What is the InChIKey of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is SWZLLIPWJNIUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-26-16-9-6-8-15(11-16)19(25)21-20(28)23-22-18(24)12-27-17-10-5-7-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,22,24)(H2,21,23,25,28).
What are the key properties of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide?
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-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-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 17344063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).