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

C22H27N3O4S — CID 17150185

IUPAC3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2C)c1
InChIInChI=1S/C22H27N3O4S/c1-5-16(4)29-18-8-6-7-17(12-18)21(27)23-22(30)25-24-20(26)13-28-19-10-9-14(2)11-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,24,26)(H2,23,25,27,30)
InChIKeyNVUKKIHKUFTXNB-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.20
Rot. Bonds7

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

3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17150185) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID17150185
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2C)c1
InChIInChI=1S/C22H27N3O4S/c1-5-16(4)29-18-8-6-7-17(12-18)21(27)23-22(30)25-24-20(26)13-28-19-10-9-14(2)11-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,24,26)(H2,23,25,27,30)
InChIKeyNVUKKIHKUFTXNB-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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

3-butan-2-yloxy-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 17149862
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150251
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952322
3-butan-2-yloxy-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 17149889
3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17150253
3-butan-2-yloxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 17150207
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
3-butan-2-yloxy-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 17149890
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982119
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 17150185) is 3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2C)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is NVUKKIHKUFTXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-5-16(4)29-18-8-6-7-17(12-18)21(27)23-22(30)25-24-20(26)13-28-19-10-9-14(2)11-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17150185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).