2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

C22H27N3O4S — CID 4944753

IUPAC2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCCC(C)C)c1
InChIInChI=1S/C22H27N3O4S/c1-15(2)11-12-28-19-10-5-4-9-18(19)21(27)23-22(30)25-24-20(26)14-29-17-8-6-7-16(3)13-17/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,26)(H2,23,25,27,30)
InChIKeyVXBFIVXBRICABZ-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.13
Rot. Bonds8

About 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4944753) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4944753
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCCC(C)C)c1
InChIInChI=1S/C22H27N3O4S/c1-15(2)11-12-28-19-10-5-4-9-18(19)21(27)23-22(30)25-24-20(26)14-29-17-8-6-7-16(3)13-17/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,26)(H2,23,25,27,30)
InChIKeyVXBFIVXBRICABZ-UHFFFAOYSA-N
XLogP3.13
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.13
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-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946159
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
2-(3-methylbutoxy)-N'-(2-phenoxyacetyl)benzohydrazide
CID 4943974
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
N'-[2-(3-methylphenoxy)acetyl]-2-propoxybenzohydrazide
CID 4931604
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944758
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356149
5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351158
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4944753) is 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is Cc1cccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OCCC(C)C)c1.
What is the InChIKey of 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is VXBFIVXBRICABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15(2)11-12-28-19-10-5-4-9-18(19)21(27)23-22(30)25-24-20(26)14-29-17-8-6-7-16(3)13-17/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4944753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).