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

C15H30N4O2S — CID 111511906

IUPAC2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCC1(SC)CCOCC1
InChIInChI=1S/C15H30N4O2S/c1-16-14(17-5-6-19-7-11-21-12-8-19)18-13-15(22-2)3-9-20-10-4-15/h3-13H2,1-2H3,(H2,16,17,18)
InChIKeyCNXPOOUCOGQCRU-UHFFFAOYSA-N
MW330.50 g/mol
LogP0.40
Rot. Bonds6

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

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111511906) has the molecular formula C15H30N4O2S and a molecular weight of 330.50 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111511906
Molecular FormulaC15H30N4O2S
Molecular Weight330.50 g/mol
Exact Mass330.21
IUPAC Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCC1(SC)CCOCC1
InChIInChI=1S/C15H30N4O2S/c1-16-14(17-5-6-19-7-11-21-12-8-19)18-13-15(22-2)3-9-20-10-4-15/h3-13H2,1-2H3,(H2,16,17,18)
InChIKeyCNXPOOUCOGQCRU-UHFFFAOYSA-N
XLogP0.40
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 50.40
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-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520588
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111518865
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
CID 111510472
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518197
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557273
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690120
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111690033
1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690123
1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
N,N-dimethyl-1-[[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570390

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine (CID 111511906) is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine is C/N=C(\NCCN1CCOCC1)NCC1(SC)CCOCC1.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is CNXPOOUCOGQCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S/c1-16-14(17-5-6-19-7-11-21-12-8-19)18-13-15(22-2)3-9-20-10-4-15/h3-13H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 330.50 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111511906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).