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

C23H17N3O4S — CID 22779455

IUPACN-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C23H17N3O4S/c1-30-17-6-4-5-14(13-17)20(27)25-23(31)24-15-9-11-16(12-10-15)26-21(28)18-7-2-3-8-19(18)22(26)29/h2-13H,1H3,(H2,24,25,27,31)
InChIKeyJBNLPVGDJHCFIG-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.62
Rot. Bonds4

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

N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 22779455) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID22779455
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC NameN-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C23H17N3O4S/c1-30-17-6-4-5-14(13-17)20(27)25-23(31)24-15-9-11-16(12-10-15)26-21(28)18-7-2-3-8-19(18)22(26)29/h2-13H,1H3,(H2,24,25,27,31)
InChIKeyJBNLPVGDJHCFIG-UHFFFAOYSA-N
XLogP3.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-aminophenyl)carbamothioyl]-3-methoxybenzamide
CID 87563448
N-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-3-methoxybenzamide
CID 113082918
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
3,5-dibromo-N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 21171169
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 3524960
N-(3,5-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9096856
N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide
CID 23098051
3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 22777543
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide
CID 121399781

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide (CID 22779455) is N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is JBNLPVGDJHCFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S/c1-30-17-6-4-5-14(13-17)20(27)25-23(31)24-15-9-11-16(12-10-15)26-21(28)18-7-2-3-8-19(18)22(26)29/h2-13H,1H3,(H2,24,25,27,31).
What are the key properties of N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 431.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 22779455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).