1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine

C14H24N4O3S — CID 110938664

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H24N4O3S/c1-2-15-14(17-12-13-4-3-9-21-13)16-5-6-18-7-10-22(19,20)11-8-18/h3-4,9H,2,5-8,10-12H2,1H3,(H2,15,16,17)
InChIKeyBPIFLEDYRBJUHI-UHFFFAOYSA-N
MW328.44 g/mol
LogP0.07
Rot. Bonds6

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine (PubChem CID 110938664) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
PubChem CID110938664
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C14H24N4O3S/c1-2-15-14(17-12-13-4-3-9-21-13)16-5-6-18-7-10-22(19,20)11-8-18/h3-4,9H,2,5-8,10-12H2,1H3,(H2,15,16,17)
InChIKeyBPIFLEDYRBJUHI-UHFFFAOYSA-N
XLogP0.07
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.07
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-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 110937454
1-ethyl-2-(furan-2-ylmethyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110938057
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 110938777
1-ethyl-2-(furan-2-ylmethyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 75532496
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937460
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111233505
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218205
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937550
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182599
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251731
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111938610
2-[(2,5-difluorophenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111903269

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine (CID 110938664) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccco1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
The InChIKey is BPIFLEDYRBJUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-2-15-14(17-12-13-4-3-9-21-13)16-5-6-18-7-10-22(19,20)11-8-18/h3-4,9H,2,5-8,10-12H2,1H3,(H2,15,16,17).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine has a molecular weight of 328.44 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 110938664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).