N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

C24H31N3O3S — CID 17199234

IUPACN-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)c1
InChIInChI=1S/C24H31N3O3S/c1-5-17(4)25-23(29)19-7-6-8-20(15-19)26-24(31)27-22(28)18-9-11-21(12-10-18)30-14-13-16(2)3/h6-12,15-17H,5,13-14H2,1-4H3,(H,25,29)(H2,26,27,28,31)
InChIKeyZKZJYNRBABZOIA-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.77
Rot. Bonds9

About N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17199234) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17199234
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)c1
InChIInChI=1S/C24H31N3O3S/c1-5-17(4)25-23(29)19-7-6-8-20(15-19)26-24(31)27-22(28)18-9-11-21(12-10-18)30-14-13-16(2)3/h6-12,15-17H,5,13-14H2,1-4H3,(H,25,29)(H2,26,27,28,31)
InChIKeyZKZJYNRBABZOIA-UHFFFAOYSA-N
XLogP4.77
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 26161014
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137482
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17204752
N-butan-2-yl-4-(3-methylbutoxy)benzamide
CID 17137403
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (CID 17199234) is N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is CCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)c1.
What is the InChIKey of N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is ZKZJYNRBABZOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-5-17(4)25-23(29)19-7-6-8-20(15-19)26-24(31)27-22(28)18-9-11-21(12-10-18)30-14-13-16(2)3/h6-12,15-17H,5,13-14H2,1-4H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 441.60 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17199234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).