2-(acetylcarbamothioylamino)-N-tert-butylbenzamide

C14H19N3O2S — CID 4936592

IUPAC2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
SMILESCC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C14H19N3O2S/c1-9(18)15-13(20)16-11-8-6-5-7-10(11)12(19)17-14(2,3)4/h5-8H,1-4H3,(H,17,19)(H2,15,16,18,20)
InChIKeyMRGQHQLZPAFRMR-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.05
Rot. Bonds2

About 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide

2-(acetylcarbamothioylamino)-N-tert-butylbenzamide (PubChem CID 4936592) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide.

Molecular Properties

Compound Name2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
PubChem CID4936592
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
SMILESCC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C14H19N3O2S/c1-9(18)15-13(20)16-11-8-6-5-7-10(11)12(19)17-14(2,3)4/h5-8H,1-4H3,(H,17,19)(H2,15,16,18,20)
InChIKeyMRGQHQLZPAFRMR-UHFFFAOYSA-N
XLogP2.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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'}

Analyze 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4936533
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4926914
N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 4936541
N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4936582
2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide
CID 17354115
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 1226733
N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 13109787
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
2-[[(2S)-2-aminopropanoyl]amino]-N-tert-butylbenzamide
CID 119280561
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17134713

Frequently Asked Questions

What is the IUPAC name of 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide?
The IUPAC name of 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide (CID 4936592) is 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide.
What is the SMILES notation for 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide?
The canonical SMILES for 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide is CC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)(C)C.
What is the InChIKey of 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide?
The InChIKey is MRGQHQLZPAFRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9(18)15-13(20)16-11-8-6-5-7-10(11)12(19)17-14(2,3)4/h5-8H,1-4H3,(H,17,19)(H2,15,16,18,20).
What are the key properties of 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide?
2-(acetylcarbamothioylamino)-N-tert-butylbenzamide has a molecular weight of 293.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylcarbamothioylamino)-N-tert-butylbenzamide is sourced from PubChem (CID 4936592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).