N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

C24H31N3O3S — CID 17204752

IUPACN-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C24H31N3O3S/c1-16(2)13-14-30-20-11-9-17(10-12-20)21(28)27-23(31)26-19-8-6-7-18(15-19)25-22(29)24(3,4)5/h6-12,15-16H,13-14H2,1-5H3,(H,25,29)(H2,26,27,28,31)
InChIKeyFGJPPQKDWOVHEM-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.22
Rot. Bonds7

About N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 17204752) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID17204752
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C24H31N3O3S/c1-16(2)13-14-30-20-11-9-17(10-12-20)21(28)27-23(31)26-19-8-6-7-18(15-19)25-22(29)24(3,4)5/h6-12,15-16H,13-14H2,1-5H3,(H,25,29)(H2,26,27,28,31)
InChIKeyFGJPPQKDWOVHEM-UHFFFAOYSA-N
XLogP5.22
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.22
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

N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17204777
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 26161014
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17199234
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 17204752) is N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1.
What is the InChIKey of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is FGJPPQKDWOVHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-16(2)13-14-30-20-11-9-17(10-12-20)21(28)27-23(31)26-19-8-6-7-18(15-19)25-22(29)24(3,4)5/h6-12,15-16H,13-14H2,1-5H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 441.60 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17204752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).