2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide

C21H25N3O6S — CID 4949353

IUPAC2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25N3O6S/c1-5-10-30-15-9-7-6-8-14(15)20(26)22-21(31)24-23-19(25)13-11-16(27-2)18(29-4)17(12-13)28-3/h6-9,11-12H,5,10H2,1-4H3,(H,23,25)(H2,22,24,26,31)
InChIKeyCPTOUIXPVKQQFP-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.45
Rot. Bonds8

About 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide

2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4949353) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4949353
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25N3O6S/c1-5-10-30-15-9-7-6-8-14(15)20(26)22-21(31)24-23-19(25)13-11-16(27-2)18(29-4)17(12-13)28-3/h6-9,11-12H,5,10H2,1-4H3,(H,23,25)(H2,22,24,26,31)
InChIKeyCPTOUIXPVKQQFP-UHFFFAOYSA-N
XLogP2.45
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.45
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

2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
N'-(2-ethoxybenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 4926525
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4925074
3,4,5-trimethoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4938028
2-propoxy-N'-(2-propoxybenzoyl)benzohydrazide
CID 4948435
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide (CID 4949353) is 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide is CCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is CPTOUIXPVKQQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-5-10-30-15-9-7-6-8-14(15)20(26)22-21(31)24-23-19(25)13-11-16(27-2)18(29-4)17(12-13)28-3/h6-9,11-12H,5,10H2,1-4H3,(H,23,25)(H2,22,24,26,31).
What are the key properties of 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4949353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).