3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide

C22H27N3O6S — CID 4930269

IUPAC3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)c2ccc(OCC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O6S/c1-13(2)12-31-16-8-6-14(7-9-16)21(27)24-25-22(32)23-20(26)15-10-17(28-3)19(30-5)18(11-15)29-4/h6-11,13H,12H2,1-5H3,(H,24,27)(H2,23,25,26,32)
InChIKeyZKHVKUVNSVIUGM-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.70
Rot. Bonds8

About 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4930269) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
PubChem CID4930269
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)c2ccc(OCC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O6S/c1-13(2)12-31-16-8-6-14(7-9-16)21(27)24-25-22(32)23-20(26)15-10-17(28-3)19(30-5)18(11-15)29-4/h6-11,13H,12H2,1-5H3,(H,24,27)(H2,23,25,26,32)
InChIKeyZKHVKUVNSVIUGM-UHFFFAOYSA-N
XLogP2.70
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
2-methyl-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]propanamide
CID 4930344
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763
4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide (CID 4930269) is 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)NNC(=O)c2ccc(OCC(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is ZKHVKUVNSVIUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-13(2)12-31-16-8-6-14(7-9-16)21(27)24-25-22(32)23-20(26)15-10-17(28-3)19(30-5)18(11-15)29-4/h6-11,13H,12H2,1-5H3,(H,24,27)(H2,23,25,26,32).
What are the key properties of 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 461.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4930269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).