3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide

C24H32N2O6S — CID 54776880

IUPAC3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
SMILESCOc1cc(CNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCCC(C)C
InChIInChI=1S/C24H32N2O6S/c1-15(2)9-10-32-18-8-7-16(11-19(18)28-3)14-25-24(33)26-23(27)17-12-20(29-4)22(31-6)21(13-17)30-5/h7-8,11-13,15H,9-10,14H2,1-6H3,(H2,25,26,27,33)
InChIKeyCVOPKMKFDCCJHF-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.95
Rot. Bonds11

About 3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide

3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide (PubChem CID 54776880) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
PubChem CID54776880
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
SMILESCOc1cc(CNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCCC(C)C
InChIInChI=1S/C24H32N2O6S/c1-15(2)9-10-32-18-8-7-16(11-19(18)28-3)14-25-24(33)26-23(27)17-12-20(29-4)22(31-6)21(13-17)30-5/h7-8,11-13,15H,9-10,14H2,1-6H3,(H2,25,26,27,33)
InChIKeyCVOPKMKFDCCJHF-UHFFFAOYSA-N
XLogP3.95
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.95
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

4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
CID 54776885
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
CID 54777242
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54776867
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911196
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(2-methylphenyl)acetamide
CID 54776657
(E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54776893
4-(difluoromethoxy)-3-methoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 55713768
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 60616453

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide (CID 54776880) is 3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide is COc1cc(CNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCCC(C)C.
What is the InChIKey of 3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide?
The InChIKey is CVOPKMKFDCCJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-15(2)9-10-32-18-8-7-16(11-19(18)28-3)14-25-24(33)26-23(27)17-12-20(29-4)22(31-6)21(13-17)30-5/h7-8,11-13,15H,9-10,14H2,1-6H3,(H2,25,26,27,33).
What are the key properties of 3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 476.60 g/mol, XLogP of 3.95, 11 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-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 54776880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).