4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide

C25H32N4O4S — CID 4949606

IUPAC4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C25H32N4O4S/c1-4-5-6-22(30)26-20-11-7-19(8-12-20)24(32)28-29-25(34)27-23(31)18-9-13-21(14-10-18)33-16-15-17(2)3/h7-14,17H,4-6,15-16H2,1-3H3,(H,26,30)(H,28,32)(H2,27,29,31,34)
InChIKeyAAVZXKRPYSFTPB-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.19
Rot. Bonds10

About 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide

4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4949606) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID4949606
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C25H32N4O4S/c1-4-5-6-22(30)26-20-11-7-19(8-12-20)24(32)28-29-25(34)27-23(31)18-9-13-21(14-10-18)33-16-15-17(2)3/h7-14,17H,4-6,15-16H2,1-3H3,(H,26,30)(H,28,32)(H2,27,29,31,34)
InChIKeyAAVZXKRPYSFTPB-UHFFFAOYSA-N
XLogP4.19
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-[4-[[[4-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]butanamide
CID 4948474
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17353952
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17140799
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide (CID 4949606) is 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is AAVZXKRPYSFTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-4-5-6-22(30)26-20-11-7-19(8-12-20)24(32)28-29-25(34)27-23(31)18-9-13-21(14-10-18)33-16-15-17(2)3/h7-14,17H,4-6,15-16H2,1-3H3,(H,26,30)(H,28,32)(H2,27,29,31,34).
What are the key properties of 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 484.62 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4949606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).