N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide

C15H17N3O2S — CID 82045387

IUPACN-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide
SMILESCC(C)CNC(=O)C(C#N)C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C15H17N3O2S/c1-10(2)9-17-14(20)12(8-16)15(21)18-13(19)11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeySNFYIZPBZUYUCJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.66
Rot. Bonds5

About N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide

N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide (PubChem CID 82045387) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide.

Molecular Properties

Compound NameN-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide
PubChem CID82045387
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide
SMILESCC(C)CNC(=O)C(C#N)C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C15H17N3O2S/c1-10(2)9-17-14(20)12(8-16)15(21)18-13(19)11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeySNFYIZPBZUYUCJ-UHFFFAOYSA-N
XLogP1.66
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide 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-[(2S)-2-cyano-3-oxobutanethioyl]benzamide
CID 95914119
N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
CID 24808388
N-(2-methylpropyl)-4-(4-phenylphenyl)benzamide
CID 145125410
N-(2-cyano-3,3-dimethylbutanoyl)benzamide
CID 13449411
4-tert-butyl-N-(2-methylpropylcarbamothioyl)benzamide
CID 18823141
ethane;N-methylbenzamide;2-methylpropane
CID 161462553
N-(3-amino-2-methyl-3-sulfanylidenepropyl)benzamide
CID 62668191
N-methylbenzamide
CID 11954
N-(3-cyanopropyl)benzamide
CID 62666234
benzamidomethyl(triethyl)phosphanium thiocyanate
CID 71397985
N-carbonocyanidoylbenzamide
CID 121227366
N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218527

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide?
The IUPAC name of N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide (CID 82045387) is N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide.
What is the SMILES notation for N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide?
The canonical SMILES for N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide is CC(C)CNC(=O)C(C#N)C(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide?
The InChIKey is SNFYIZPBZUYUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10(2)9-17-14(20)12(8-16)15(21)18-13(19)11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3,(H,17,20)(H,18,19,21).
What are the key properties of N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide?
N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide has a molecular weight of 303.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide is sourced from PubChem (CID 82045387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).