N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide

C22H27N3O4S — CID 17344044

IUPACN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1C
InChIInChI=1S/C22H27N3O4S/c1-14(2)12-28-18-10-8-17(9-11-18)21(27)23-22(30)25-24-20(26)13-29-19-7-5-6-15(3)16(19)4/h5-11,14H,12-13H2,1-4H3,(H,24,26)(H2,23,25,27,30)
InChIKeyTYOVUOUKXKWOOK-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.05
Rot. Bonds7

About N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17344044) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17344044
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1C
InChIInChI=1S/C22H27N3O4S/c1-14(2)12-28-18-10-8-17(9-11-18)21(27)23-22(30)25-24-20(26)13-29-19-7-5-6-15(3)16(19)4/h5-11,14H,12-13H2,1-4H3,(H,24,26)(H2,23,25,27,30)
InChIKeyTYOVUOUKXKWOOK-UHFFFAOYSA-N
XLogP3.05
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.05
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]-4-(2-methylpropoxy)benzohydrazide
CID 17343943
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
CID 17344054
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 17344063
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946157
4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4937739
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17344044) is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide is Cc1cccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1C.
What is the InChIKey of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is TYOVUOUKXKWOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-14(2)12-28-18-10-8-17(9-11-18)21(27)23-22(30)25-24-20(26)13-29-19-7-5-6-15(3)16(19)4/h5-11,14H,12-13H2,1-4H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.05, 7 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]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17344044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).