N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide

C12H16N2OS — CID 115616217

IUPACN-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide
SMILESCOCCNC(=S)N1Cc2ccccc2C1
InChIInChI=1S/C12H16N2OS/c1-15-7-6-13-12(16)14-8-10-4-2-3-5-11(10)9-14/h2-5H,6-9H2,1H3,(H,13,16)
InChIKeyRCIQNUAJGPQGNJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.52
Rot. Bonds3

About N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide

N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide (PubChem CID 115616217) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide
PubChem CID115616217
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide
SMILESCOCCNC(=S)N1Cc2ccccc2C1
InChIInChI=1S/C12H16N2OS/c1-15-7-6-13-12(16)14-8-10-4-2-3-5-11(10)9-14/h2-5H,6-9H2,1H3,(H,13,16)
InChIKeyRCIQNUAJGPQGNJ-UHFFFAOYSA-N
XLogP1.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8626829
N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218538
N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 9052961
4-ethyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191985
2-(2,3-dihydro-1H-inden-2-ylamino)-N-(2-methoxyethyl)-4,5-dihydroimidazole-1-carbothioamide
CID 89224216
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
1-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(2-methoxyethyl)thiourea
CID 9410666
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide
CID 115579030
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 17322160

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide?
The IUPAC name of N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide (CID 115616217) is N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide is COCCNC(=S)N1Cc2ccccc2C1.
What is the InChIKey of N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide?
The InChIKey is RCIQNUAJGPQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-15-7-6-13-12(16)14-8-10-4-2-3-5-11(10)9-14/h2-5H,6-9H2,1H3,(H,13,16).
What are the key properties of N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide?
N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide has a molecular weight of 236.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide is sourced from PubChem (CID 115616217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).