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

C14H29N3OS — CID 111510472

IUPAC2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCC1(SC)CCOCC1
InChIInChI=1S/C14H29N3OS/c1-4-5-6-9-16-13(15-2)17-12-14(19-3)7-10-18-11-8-14/h4-12H2,1-3H3,(H2,15,16,17)
InChIKeyXJJHNVBYDUUWDY-UHFFFAOYSA-N
MW287.47 g/mol
LogP2.25
Rot. Bonds7

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

2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine (PubChem CID 111510472) has the molecular formula C14H29N3OS and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
PubChem CID111510472
Molecular FormulaC14H29N3OS
Molecular Weight287.47 g/mol
Exact Mass287.20
IUPAC Name2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCC1(SC)CCOCC1
InChIInChI=1S/C14H29N3OS/c1-4-5-6-9-16-13(15-2)17-12-14(19-3)7-10-18-11-8-14/h4-12H2,1-3H3,(H2,15,16,17)
InChIKeyXJJHNVBYDUUWDY-UHFFFAOYSA-N
XLogP2.25
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 111827946
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111511906
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111690033
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111518865
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-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520588
1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690123
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111516379
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine
CID 111831936
N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111518742

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine?
The IUPAC name of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine (CID 111510472) is 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine?
The canonical SMILES for 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine is CCCCCN/C(=N\C)NCC1(SC)CCOCC1.
What is the InChIKey of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine?
The InChIKey is XJJHNVBYDUUWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS/c1-4-5-6-9-16-13(15-2)17-12-14(19-3)7-10-18-11-8-14/h4-12H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine?
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine has a molecular weight of 287.47 g/mol, XLogP of 2.25, 7 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-pentylguanidine is sourced from PubChem (CID 111510472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).