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

C21H25N3O4S — CID 17142900

IUPACN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)c1C
InChIInChI=1S/C21H25N3O4S/c1-13(2)28-17-9-6-8-16(11-17)20(26)22-21(29)24-23-19(25)12-27-18-10-5-7-14(3)15(18)4/h5-11,13H,12H2,1-4H3,(H,23,25)(H2,22,24,26,29)
InChIKeyBATJNYLKRJCRJR-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.81
Rot. Bonds6

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

N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142900) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142900
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)c1C
InChIInChI=1S/C21H25N3O4S/c1-13(2)28-17-9-6-8-16(11-17)20(26)22-21(29)24-23-19(25)12-27-18-10-5-7-14(3)15(18)4/h5-11,13H,12H2,1-4H3,(H,23,25)(H2,22,24,26,29)
InChIKeyBATJNYLKRJCRJR-UHFFFAOYSA-N
XLogP2.81
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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

N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 17344063
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142873
3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17150185
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142815
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952322
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
CID 17344054
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982119
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142900) is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide is Cc1cccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)c1C.
What is the InChIKey of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is BATJNYLKRJCRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13(2)28-17-9-6-8-16(11-17)20(26)22-21(29)24-23-19(25)12-27-18-10-5-7-14(3)15(18)4/h5-11,13H,12H2,1-4H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 415.52 g/mol, XLogP of 2.81, 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-propan-2-yloxybenzamide is sourced from PubChem (CID 17142900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).