2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide

C13H21N3OS — CID 102698438

IUPAC2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(NCC(C)OC)cccc1SCC
InChIInChI=1S/C13H21N3OS/c1-4-18-11-7-5-6-10(12(11)13(14)15)16-8-9(2)17-3/h5-7,9,16H,4,8H2,1-3H3,(H3,14,15)
InChIKeyDAIJLBAIEALGKS-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.53
Rot. Bonds7

About 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide

2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide (PubChem CID 102698438) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide
PubChem CID102698438
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(NCC(C)OC)cccc1SCC
InChIInChI=1S/C13H21N3OS/c1-4-18-11-7-5-6-10(12(11)13(14)15)16-8-9(2)17-3/h5-7,9,16H,4,8H2,1-3H3,(H3,14,15)
InChIKeyDAIJLBAIEALGKS-UHFFFAOYSA-N
XLogP2.53
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide
CID 113385854
2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 113385931
2-chloro-6-ethylsulfanylbenzenecarboximidamide
CID 62495699
2-bromo-6-ethylsulfanylbenzenecarboximidamide
CID 114884380
2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide
CID 106669765
2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide
CID 102698430
3-(2-methoxypropylamino)-5,6-dimethylpyridazine-4-carboximidamide
CID 102698434
2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750121
2-(2-methoxypropylamino)-6-methylpyridine-3-carboximidamide
CID 102698441
2-(2-methoxypropylamino)-6-methylpyrimidine-4-carboximidamide
CID 107550711
2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010213
2-fluoro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 79522698

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide?
The IUPAC name of 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide (CID 102698438) is 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide.
What is the SMILES notation for 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide?
The canonical SMILES for 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide is [H]/N=C(\N)c1c(NCC(C)OC)cccc1SCC.
What is the InChIKey of 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide?
The InChIKey is DAIJLBAIEALGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-4-18-11-7-5-6-10(12(11)13(14)15)16-8-9(2)17-3/h5-7,9,16H,4,8H2,1-3H3,(H3,14,15).
What are the key properties of 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide?
2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide has a molecular weight of 267.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide is sourced from PubChem (CID 102698438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).