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

C13H27N3OS — CID 111492012

IUPAC1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCC1(SC)CCOCC1
InChIInChI=1S/C13H27N3OS/c1-5-11(2)16-12(14-3)15-10-13(18-4)6-8-17-9-7-13/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyBWBXUBYGEZRUEL-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.86
Rot. Bonds5

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

1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 111492012) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID111492012
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCC1(SC)CCOCC1
InChIInChI=1S/C13H27N3OS/c1-5-11(2)16-12(14-3)15-10-13(18-4)6-8-17-9-7-13/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyBWBXUBYGEZRUEL-UHFFFAOYSA-N
XLogP1.86
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.86
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

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
CID 111510472
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
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111511906
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515791
1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690123
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515790
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine
CID 110945306
1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515744
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520588
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111518069

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 111492012) is 1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is CCC(C)N/C(=N\C)NCC1(SC)CCOCC1.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is BWBXUBYGEZRUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-5-11(2)16-12(14-3)15-10-13(18-4)6-8-17-9-7-13/h11H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 273.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111492012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).