1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine

C17H37N5O2S — CID 110999737

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C17H37N5O2S/c1-5-21(6-2)10-7-8-16(3)20-17(18-4)19-9-11-22-12-14-25(23,24)15-13-22/h16H,5-15H2,1-4H3,(H2,18,19,20)
InChIKeyPOFYNPMZPYQUFK-UHFFFAOYSA-N
MW375.58 g/mol
LogP0.39
Rot. Bonds10

About 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine

1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine (PubChem CID 110999737) has the molecular formula C17H37N5O2S and a molecular weight of 375.58 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
PubChem CID110999737
Molecular FormulaC17H37N5O2S
Molecular Weight375.58 g/mol
Exact Mass375.27
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C17H37N5O2S/c1-5-21(6-2)10-7-8-16(3)20-17(18-4)19-9-11-22-12-14-25(23,24)15-13-22/h16H,5-15H2,1-4H3,(H2,18,19,20)
InChIKeyPOFYNPMZPYQUFK-UHFFFAOYSA-N
XLogP0.39
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 50.39
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

1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110999736
1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110998052
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110998063
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111826758
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 110998001
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine
CID 111204618
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247052
1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111000160
1-[5-(diethylamino)pentan-2-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 110998971
3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110998545
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110998580

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine (CID 110999737) is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
The InChIKey is POFYNPMZPYQUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O2S/c1-5-21(6-2)10-7-8-16(3)20-17(18-4)19-9-11-22-12-14-25(23,24)15-13-22/h16H,5-15H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine?
1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine has a molecular weight of 375.58 g/mol, XLogP of 0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110999737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).