1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine

C13H20ClN3O3S — CID 119142120

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCC1COCCO1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C13H20ClN3O3S/c1-15-13(16-6-9-8-19-4-5-20-9)17-7-10(18)11-2-3-12(14)21-11/h2-3,9-10,18H,4-8H2,1H3,(H2,15,16,17)
InChIKeyQQPDUUVTJFPBCM-UHFFFAOYSA-N
MW333.84 g/mol
LogP1.02
Rot. Bonds5

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine (PubChem CID 119142120) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
PubChem CID119142120
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCC1COCCO1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C13H20ClN3O3S/c1-15-13(16-6-9-8-19-4-5-20-9)17-7-10(18)11-2-3-12(14)21-11/h2-3,9-10,18H,4-8H2,1H3,(H2,15,16,17)
InChIKeyQQPDUUVTJFPBCM-UHFFFAOYSA-N
XLogP1.02
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 51.02
H-Bond Donors ≤ 53
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-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 119142199
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158198
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155046
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 119139318
2-[[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]amino]-N-methylacetamide;hydroiodide
CID 119142109
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 119139620
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine
CID 119156381
1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119139270
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 119139293
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119154922
1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151246
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119142155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine (CID 119142120) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine is C/N=C(/NCC1COCCO1)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine?
The InChIKey is QQPDUUVTJFPBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-15-13(16-6-9-8-19-4-5-20-9)17-7-10(18)11-2-3-12(14)21-11/h2-3,9-10,18H,4-8H2,1H3,(H2,15,16,17).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine has a molecular weight of 333.84 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 119142120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).