N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

C20H18ClN3O5S — CID 19189124

IUPACN-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)c(OC)cc1Cl
InChIInChI=1S/C20H18ClN3O5S/c1-28-15-10-14(16(29-2)9-13(15)21)22-20(30)23-17(25)7-8-24-18(26)11-5-3-4-6-12(11)19(24)27/h3-6,9-10H,7-8H2,1-2H3,(H2,22,23,25,30)
InChIKeyAUMROQPDGHWUBW-UHFFFAOYSA-N
MW447.90 g/mol
LogP2.86
Rot. Bonds6

About N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 19189124) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID19189124
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC NameN-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)c(OC)cc1Cl
InChIInChI=1S/C20H18ClN3O5S/c1-28-15-10-14(16(29-2)9-13(15)21)22-20(30)23-17(25)7-8-24-18(26)11-5-3-4-6-12(11)19(24)27/h3-6,9-10H,7-8H2,1-2H3,(H2,22,23,25,30)
InChIKeyAUMROQPDGHWUBW-UHFFFAOYSA-N
XLogP2.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-2,5-dimethoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30444435
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9270936
N-(3-chloro-4-methoxyphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16591915
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19189102
3-(1,3-dioxoisoindol-2-yl)-N-(4-methoxy-3-methylphenyl)propanamide
CID 110776420
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554604
propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189095
3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide
CID 19189100
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19189082

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 19189124) is N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is COc1cc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)c(OC)cc1Cl.
What is the InChIKey of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is AUMROQPDGHWUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c1-28-15-10-14(16(29-2)9-13(15)21)22-20(30)23-17(25)7-8-24-18(26)11-5-3-4-6-12(11)19(24)27/h3-6,9-10H,7-8H2,1-2H3,(H2,22,23,25,30).
What are the key properties of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 447.90 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 19189124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).