3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

C23H28N4O5S — CID 26158599

IUPAC3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCN(C)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C23H28N4O5S/c1-26-8-10-27(11-9-26)22(29)15-6-5-7-17(12-15)24-23(33)25-21(28)16-13-18(30-2)20(32-4)19(14-16)31-3/h5-7,12-14H,8-11H2,1-4H3,(H2,24,25,28,33)
InChIKeyPHNJGCIVGSHXQA-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.23
Rot. Bonds6

About 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 26158599) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID26158599
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCN(C)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C23H28N4O5S/c1-26-8-10-27(11-9-26)22(29)15-6-5-7-17(12-15)24-23(33)25-21(28)16-13-18(30-2)20(32-4)19(14-16)31-3/h5-7,12-14H,8-11H2,1-4H3,(H2,24,25,28,33)
InChIKeyPHNJGCIVGSHXQA-UHFFFAOYSA-N
XLogP2.23
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158648
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158696
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179785
N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 26158630
3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43886905
3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 57326208
3,4,5-trimethoxy-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 3163319
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 28637844
4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26161998

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 26158599) is 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCN(C)CC3)c2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is PHNJGCIVGSHXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-26-8-10-27(11-9-26)22(29)15-6-5-7-17(12-15)24-23(33)25-21(28)16-13-18(30-2)20(32-4)19(14-16)31-3/h5-7,12-14H,8-11H2,1-4H3,(H2,24,25,28,33).
What are the key properties of 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 472.57 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 26158599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).