N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide

C20H23N3O7S — CID 3523041

IUPACN-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H23N3O7S/c1-26-13-7-6-11(8-14(13)27-2)19(25)22-23-20(31)21-18(24)12-9-15(28-3)17(30-5)16(10-12)29-4/h6-10H,1-5H3,(H,22,25)(H2,21,23,24,31)
InChIKeyRCTOEXKJSSIIRQ-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.68
Rot. Bonds7

About N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 3523041) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID3523041
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC NameN-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H23N3O7S/c1-26-13-7-6-11(8-14(13)27-2)19(25)22-23-20(31)21-18(24)12-9-15(28-3)17(30-5)16(10-12)29-4/h6-10H,1-5H3,(H,22,25)(H2,21,23,24,31)
InChIKeyRCTOEXKJSSIIRQ-UHFFFAOYSA-N
XLogP1.68
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269
3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3832642
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4925074
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17150253
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700

Frequently Asked Questions

What is the IUPAC name of N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 3523041) is N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is RCTOEXKJSSIIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-26-13-7-6-11(8-14(13)27-2)19(25)22-23-20(31)21-18(24)12-9-15(28-3)17(30-5)16(10-12)29-4/h6-10H,1-5H3,(H,22,25)(H2,21,23,24,31).
What are the key properties of N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 449.49 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3523041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).