N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide

C20H19N3O3S — CID 19629547

IUPACN-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19N3O3S/c1-12(2)11-17(24)22-20(27)21-13-7-9-14(10-8-13)23-18(25)15-5-3-4-6-16(15)19(23)26/h3-10,12H,11H2,1-2H3,(H2,21,22,24,27)
InChIKeyDQOMWPJMNVBTSX-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.35
Rot. Bonds4

About N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide

N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 19629547) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
PubChem CID19629547
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H19N3O3S/c1-12(2)11-17(24)22-20(27)21-13-7-9-14(10-8-13)23-18(25)15-5-3-4-6-16(15)19(23)26/h3-10,12H,11H2,1-2H3,(H2,21,22,24,27)
InChIKeyDQOMWPJMNVBTSX-UHFFFAOYSA-N
XLogP3.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
CID 17251758
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 22779455
3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 1397280
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 21171169
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 54781521
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
3-methyl-N-(4-pyrrol-1-ylphenyl)butanamide
CID 110726327
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide (CID 19629547) is N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is DQOMWPJMNVBTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12(2)11-17(24)22-20(27)21-13-7-9-14(10-8-13)23-18(25)15-5-3-4-6-16(15)19(23)26/h3-10,12H,11H2,1-2H3,(H2,21,22,24,27).
What are the key properties of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide?
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 381.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 19629547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).