2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine

C21H33N3OS — CID 111518069

IUPAC2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
SMILESC/N=C(\NCC1(SC)CCOCC1)NC(C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H33N3OS/c1-16(18-9-8-17-6-4-5-7-19(17)14-18)24-20(22-2)23-15-21(26-3)10-12-25-13-11-21/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyQYSKPURDEUXIDM-UHFFFAOYSA-N
MW375.58 g/mol
LogP3.70
Rot. Bonds5

About 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine (PubChem CID 111518069) has the molecular formula C21H33N3OS and a molecular weight of 375.58 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
PubChem CID111518069
Molecular FormulaC21H33N3OS
Molecular Weight375.58 g/mol
Exact Mass375.23
IUPAC Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
SMILESC/N=C(\NCC1(SC)CCOCC1)NC(C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H33N3OS/c1-16(18-9-8-17-6-4-5-7-19(17)14-18)24-20(22-2)23-15-21(26-3)10-12-25-13-11-21/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyQYSKPURDEUXIDM-UHFFFAOYSA-N
XLogP3.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515744
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine;hydroiodide
CID 111371690
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111371659
4-(aminomethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carboxamide
CID 120919609
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111519088
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111124119
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine;hydroiodide
CID 111518048
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111493971
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520942

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine (CID 111518069) is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine is C/N=C(\NCC1(SC)CCOCC1)NC(C)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine?
The InChIKey is QYSKPURDEUXIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS/c1-16(18-9-8-17-6-4-5-7-19(17)14-18)24-20(22-2)23-15-21(26-3)10-12-25-13-11-21/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine?
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine has a molecular weight of 375.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine is sourced from PubChem (CID 111518069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).