3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide

C24H30N4O4S — CID 17140799

IUPAC3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C24H30N4O4S/c1-4-5-9-21(29)25-19-12-10-17(11-13-19)23(31)27-28-24(33)26-22(30)18-7-6-8-20(14-18)32-15-16(2)3/h6-8,10-14,16H,4-5,9,15H2,1-3H3,(H,25,29)(H,27,31)(H2,26,28,30,33)
InChIKeySHCOZZKTXPVYBI-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.80
Rot. Bonds9

About 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide

3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 17140799) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID17140799
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C24H30N4O4S/c1-4-5-9-21(29)25-19-12-10-17(11-13-19)23(31)27-28-24(33)26-22(30)18-7-6-8-20(14-18)32-15-16(2)3/h6-8,10-14,16H,4-5,9,15H2,1-3H3,(H,25,29)(H,27,31)(H2,26,28,30,33)
InChIKeySHCOZZKTXPVYBI-UHFFFAOYSA-N
XLogP3.80
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.80
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-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804
3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219220
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140621
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide (CID 17140799) is 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is SHCOZZKTXPVYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-4-5-9-21(29)25-19-12-10-17(11-13-19)23(31)27-28-24(33)26-22(30)18-7-6-8-20(14-18)32-15-16(2)3/h6-8,10-14,16H,4-5,9,15H2,1-3H3,(H,25,29)(H,27,31)(H2,26,28,30,33).
What are the key properties of 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 470.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17140799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).