N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide

C17H25N3O2S — CID 17199208

IUPACN-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)CC)c1
InChIInChI=1S/C17H25N3O2S/c1-4-6-10-15(21)20-17(23)19-14-9-7-8-13(11-14)16(22)18-12(3)5-2/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,22)(H2,19,20,21,23)
InChIKeyLUZBSJLVCNTJQF-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.22
Rot. Bonds7

About N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide

N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide (PubChem CID 17199208) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
PubChem CID17199208
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)CC)c1
InChIInChI=1S/C17H25N3O2S/c1-4-6-10-15(21)20-17(23)19-14-9-7-8-13(11-14)16(22)18-12(3)5-2/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,22)(H2,19,20,21,23)
InChIKeyLUZBSJLVCNTJQF-UHFFFAOYSA-N
XLogP3.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
CID 17199205
N-[(2R)-butan-2-yl]-3-(hexanoylamino)benzamide
CID 42579564
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17199178
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 17199235
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17199167
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide?
The IUPAC name of N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide (CID 17199208) is N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide is CCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)CC)c1.
What is the InChIKey of N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide?
The InChIKey is LUZBSJLVCNTJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-4-6-10-15(21)20-17(23)19-14-9-7-8-13(11-14)16(22)18-12(3)5-2/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,22)(H2,19,20,21,23).
What are the key properties of N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide?
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide has a molecular weight of 335.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 17199208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).