1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C14H29IN4OS — CID 119149766

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCC1(O)CCSC1.I
InChIInChI=1S/C14H28N4OS.HI/c1-15-13(17-11-14(19)5-10-20-12-14)16-6-9-18-7-3-2-4-8-18;/h19H,2-12H2,1H3,(H2,15,16,17);1H
InChIKeyTVZAQHFLCGAGEX-UHFFFAOYSA-N
MW428.38 g/mol
LogP1.12
Rot. Bonds5

About 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 119149766) has the molecular formula C14H29IN4OS and a molecular weight of 428.38 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID119149766
Molecular FormulaC14H29IN4OS
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCC1(O)CCSC1.I
InChIInChI=1S/C14H28N4OS.HI/c1-15-13(17-11-14(19)5-10-20-12-14)16-6-9-18-7-3-2-4-8-18;/h19H,2-12H2,1H3,(H2,15,16,17);1H
InChIKeyTVZAQHFLCGAGEX-UHFFFAOYSA-N
XLogP1.12
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520588
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119149756
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162005
1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119149758
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
CID 119162462
1-(2-cyclopropylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111604792
2-methyl-1-(2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778955
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111638975
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 119161652
1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939744
2-methyl-1-(4-methylpentyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416788

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 119149766) is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCCN1CCCCC1)NCC1(O)CCSC1.I.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is TVZAQHFLCGAGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4OS.HI/c1-15-13(17-11-14(19)5-10-20-12-14)16-6-9-18-7-3-2-4-8-18;/h19H,2-12H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 428.38 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119149766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).