1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine

C22H28N4O2S — CID 134088999

IUPAC1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine
SMILESCSc1ccccc1N/C(=N\Cc1ccc2c(c1)OCO2)N[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C22H28N4O2S/c1-29-21-9-5-4-8-18(21)26-22(25-17-7-3-2-6-16(17)23)24-13-15-10-11-19-20(12-15)28-14-27-19/h4-5,8-12,16-17H,2-3,6-7,13-14,23H2,1H3,(H2,24,25,26)/t16-,17-/m0/s1
InChIKeyONCMWXPBDGGMCX-IRXDYDNUSA-N
MW412.56 g/mol
LogP3.96
Rot. Bonds5

About 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine

1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine (PubChem CID 134088999) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine
PubChem CID134088999
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine
SMILESCSc1ccccc1N/C(=N\Cc1ccc2c(c1)OCO2)N[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C22H28N4O2S/c1-29-21-9-5-4-8-18(21)26-22(25-17-7-3-2-6-16(17)23)24-13-15-10-11-19-20(12-15)28-14-27-19/h4-5,8-12,16-17H,2-3,6-7,13-14,23H2,1H3,(H2,24,25,26)/t16-,17-/m0/s1
InChIKeyONCMWXPBDGGMCX-IRXDYDNUSA-N
XLogP3.96
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine
CID 134099515
3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 51303066
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364036
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620856
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine?
The IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine (CID 134088999) is 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine?
The canonical SMILES for 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine is CSc1ccccc1N/C(=N\Cc1ccc2c(c1)OCO2)N[C@H]1CCCC[C@@H]1N.
What is the InChIKey of 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine?
The InChIKey is ONCMWXPBDGGMCX-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-29-21-9-5-4-8-18(21)26-22(25-17-7-3-2-6-16(17)23)24-13-15-10-11-19-20(12-15)28-14-27-19/h4-5,8-12,16-17H,2-3,6-7,13-14,23H2,1H3,(H2,24,25,26)/t16-,17-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine?
1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine has a molecular weight of 412.56 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 134088999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).