2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine

C18H30N4OS — CID 134088892

IUPAC2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine
SMILESCSc1ccccc1N/C(=N/CC1CCCC(CN)C1)NCCO
InChIInChI=1S/C18H30N4OS/c1-24-17-8-3-2-7-16(17)22-18(20-9-10-23)21-13-15-6-4-5-14(11-15)12-19/h2-3,7-8,14-15,23H,4-6,9-13,19H2,1H3,(H2,20,21,22)
InChIKeyCOXIQKMIFXNYGZ-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.52
Rot. Bonds7

About 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine

2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine (PubChem CID 134088892) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine
PubChem CID134088892
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine
SMILESCSc1ccccc1N/C(=N/CC1CCCC(CN)C1)NCCO
InChIInChI=1S/C18H30N4OS/c1-24-17-8-3-2-7-16(17)22-18(20-9-10-23)21-13-15-6-4-5-14(11-15)12-19/h2-3,7-8,14-15,23H,4-6,9-13,19H2,1H3,(H2,20,21,22)
InChIKeyCOXIQKMIFXNYGZ-UHFFFAOYSA-N
XLogP2.52
TPSA82.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.52
H-Bond Donors ≤ 54
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-[[3-(aminomethyl)cyclohexyl]methyl]-1-phenyl-3-propan-2-ylguanidine
CID 134090951
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-[2-(4-hydroxyphenyl)ethyl]-3-phenylguanidine
CID 134090960
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopropyl-3-phenylguanidine
CID 134090961
3-cyclopentyl-N-(2-methylsulfanylphenyl)propanamide
CID 112789217
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 134091967
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 134091845
[(1S,3S)-3-(aminomethyl)cyclohexyl]methanamine
CID 6951512
N-(2-cyclopropyl-2-hydroxypropyl)-N'-(2-methylsulfanylphenyl)oxamide
CID 56764387
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 94909095
2-amino-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 60848322
[(1R,3R)-3-(aminomethyl)cyclohexyl]methanol
CID 124563459

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine?
The IUPAC name of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine (CID 134088892) is 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine is CSc1ccccc1N/C(=N/CC1CCCC(CN)C1)NCCO.
What is the InChIKey of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine?
The InChIKey is COXIQKMIFXNYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-24-17-8-3-2-7-16(17)22-18(20-9-10-23)21-13-15-6-4-5-14(11-15)12-19/h2-3,7-8,14-15,23H,4-6,9-13,19H2,1H3,(H2,20,21,22).
What are the key properties of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine?
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine has a molecular weight of 350.53 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 134088892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).