1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine

C11H21N3OS — CID 111908037

IUPAC1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC1(O)CCSC1)NCC
InChIInChI=1S/C11H21N3OS/c1-3-6-13-10(12-4-2)14-8-11(15)5-7-16-9-11/h3,15H,1,4-9H2,2H3,(H2,12,13,14)
InChIKeyWSCCCFKVLDFEEI-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.60
Rot. Bonds5

About 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine

1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 111908037) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine
PubChem CID111908037
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC1(O)CCSC1)NCC
InChIInChI=1S/C11H21N3OS/c1-3-6-13-10(12-4-2)14-8-11(15)5-7-16-9-11/h3,15H,1,4-9H2,2H3,(H2,12,13,14)
InChIKeyWSCCCFKVLDFEEI-UHFFFAOYSA-N
XLogP0.60
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548640
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981184
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472084
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111908024
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111908692
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111908222
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-enylguanidine
CID 110982843
N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488095
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495191
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111908432
1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111908339
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine (CID 111908037) is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N/CC1(O)CCSC1)NCC.
What is the InChIKey of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is WSCCCFKVLDFEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-3-6-13-10(12-4-2)14-8-11(15)5-7-16-9-11/h3,15H,1,4-9H2,2H3,(H2,12,13,14).
What are the key properties of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine?
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 243.38 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111908037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).