2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

C18H36N4O2S — CID 111690120

IUPAC2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)NCC1(SC)CCOCC1
InChIInChI=1S/C18H36N4O2S/c1-15(2)16(22-7-11-24-12-8-22)13-20-17(19-3)21-14-18(25-4)5-9-23-10-6-18/h15-16H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyLGHMNKAARCHPNX-UHFFFAOYSA-N
MW372.58 g/mol
LogP1.42
Rot. Bonds7

About 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 111690120) has the molecular formula C18H36N4O2S and a molecular weight of 372.58 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID111690120
Molecular FormulaC18H36N4O2S
Molecular Weight372.58 g/mol
Exact Mass372.26
IUPAC Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)NCC1(SC)CCOCC1
InChIInChI=1S/C18H36N4O2S/c1-15(2)16(22-7-11-24-12-8-22)13-20-17(19-3)21-14-18(25-4)5-9-23-10-6-18/h15-16H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyLGHMNKAARCHPNX-UHFFFAOYSA-N
XLogP1.42
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 51.42
H-Bond Donors ≤ 52
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

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111511906
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515106
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
1-tert-butyl-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110967142
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520588
1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690123
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111932030

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 111690120) is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is C/N=C(\NCC(C(C)C)N1CCOCC1)NCC1(SC)CCOCC1.
What is the InChIKey of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is LGHMNKAARCHPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2S/c1-15(2)16(22-7-11-24-12-8-22)13-20-17(19-3)21-14-18(25-4)5-9-23-10-6-18/h15-16H,5-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 372.58 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111690120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).