2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide

C21H25N3O4S — CID 17336063

IUPAC2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC(C)C)c2)c(OC)c1
InChIInChI=1S/C21H25N3O4S/c1-13(2)10-19(25)22-14-6-5-7-15(11-14)23-21(29)24-20(26)17-9-8-16(27-3)12-18(17)28-4/h5-9,11-13H,10H2,1-4H3,(H,22,25)(H2,23,24,26,29)
InChIKeyGPLQJFHRTNPUSN-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.82
Rot. Bonds7

About 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide

2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17336063) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17336063
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC(C)C)c2)c(OC)c1
InChIInChI=1S/C21H25N3O4S/c1-13(2)10-19(25)22-14-6-5-7-15(11-14)23-21(29)24-20(26)17-9-8-16(27-3)12-18(17)28-4/h5-9,11-13H,10H2,1-4H3,(H,22,25)(H2,23,24,26,29)
InChIKeyGPLQJFHRTNPUSN-UHFFFAOYSA-N
XLogP3.82
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide
CID 130413522
N-[(4-acetamidophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17274760
2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235835
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194322
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 54781521
N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide
CID 17194244
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 26161907

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide (CID 17336063) is 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC(C)C)c2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is GPLQJFHRTNPUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13(2)10-19(25)22-14-6-5-7-15(11-14)23-21(29)24-20(26)17-9-8-16(27-3)12-18(17)28-4/h5-9,11-13H,10H2,1-4H3,(H,22,25)(H2,23,24,26,29).
What are the key properties of 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 415.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17336063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).