3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide

C14H19N3O2S — CID 17199205

IUPAC3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(C)=O)c1
InChIInChI=1S/C14H19N3O2S/c1-4-9(2)15-13(19)11-6-5-7-12(8-11)17-14(20)16-10(3)18/h5-9H,4H2,1-3H3,(H,15,19)(H2,16,17,18,20)
InChIKeyAIUYLXAHDUFHEX-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.05
Rot. Bonds4

About 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide

3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide (PubChem CID 17199205) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
PubChem CID17199205
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(C)=O)c1
InChIInChI=1S/C14H19N3O2S/c1-4-9(2)15-13(19)11-6-5-7-12(8-11)17-14(20)16-10(3)18/h5-9H,4H2,1-3H3,(H,15,19)(H2,16,17,18,20)
InChIKeyAIUYLXAHDUFHEX-UHFFFAOYSA-N
XLogP2.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.05
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-(pentanoylcarbamothioylamino)benzamide
CID 17199208
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 17199235
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17199167
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17199178
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17199285
1-N-(3-acetylphenyl)-4-N-butan-2-ylbenzene-1,4-dicarboxamide
CID 109044154
N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17199234
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-butan-2-ylbenzamide
CID 54831805
1-N-(3-acetamidophenyl)-4-N-butan-2-ylbenzene-1,4-dicarboxamide
CID 109044156
N-[(2R)-butan-2-yl]-3-[(3-chlorobenzoyl)amino]benzamide
CID 42427435

Frequently Asked Questions

What is the IUPAC name of 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide?
The IUPAC name of 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide (CID 17199205) is 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide.
What is the SMILES notation for 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide?
The canonical SMILES for 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1cccc(NC(=S)NC(C)=O)c1.
What is the InChIKey of 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide?
The InChIKey is AIUYLXAHDUFHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-9(2)15-13(19)11-6-5-7-12(8-11)17-14(20)16-10(3)18/h5-9H,4H2,1-3H3,(H,15,19)(H2,16,17,18,20).
What are the key properties of 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide?
3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide has a molecular weight of 293.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide is sourced from PubChem (CID 17199205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).