3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide

C22H25N3O7S — CID 3832642

IUPAC3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H25N3O7S/c1-28-15-8-6-13(10-16(15)29-2)7-9-19(26)23-22(33)25-24-21(27)14-11-17(30-3)20(32-5)18(12-14)31-4/h6-12H,1-5H3,(H,24,27)(H2,23,25,26,33)
InChIKeyFHHHFZHLCTZCSZ-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.08
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 3832642) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID3832642
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H25N3O7S/c1-28-15-8-6-13(10-16(15)29-2)7-9-19(26)23-22(33)25-24-21(27)14-11-17(30-3)20(32-5)18(12-14)31-4/h6-12H,1-5H3,(H,24,27)(H2,23,25,26,33)
InChIKeyFHHHFZHLCTZCSZ-UHFFFAOYSA-N
XLogP2.08
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503986
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503690
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233416
3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide
CID 4955649
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3622606

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide (CID 3832642) is 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is FHHHFZHLCTZCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-28-15-8-6-13(10-16(15)29-2)7-9-19(26)23-22(33)25-24-21(27)14-11-17(30-3)20(32-5)18(12-14)31-4/h6-12H,1-5H3,(H,24,27)(H2,23,25,26,33).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 475.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3832642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).