1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine

C14H25N5S — CID 119153728

IUPAC1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
SMILESC/N=C(/NCCN1CCSCC1)N(C)Cc1ccc[nH]1
InChIInChI=1S/C14H25N5S/c1-15-14(18(2)12-13-4-3-5-16-13)17-6-7-19-8-10-20-11-9-19/h3-5,16H,6-12H2,1-2H3,(H,15,17)
InChIKeyPIELMRNCEFOYOO-UHFFFAOYSA-N
MW295.46 g/mol
LogP1.07
Rot. Bonds5

About 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine

1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine (PubChem CID 119153728) has the molecular formula C14H25N5S and a molecular weight of 295.46 g/mol. Its IUPAC name is 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
PubChem CID119153728
Molecular FormulaC14H25N5S
Molecular Weight295.46 g/mol
Exact Mass295.18
IUPAC Name1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
SMILESC/N=C(/NCCN1CCSCC1)N(C)Cc1ccc[nH]1
InChIInChI=1S/C14H25N5S/c1-15-14(18(2)12-13-4-3-5-16-13)17-6-7-19-8-10-20-11-9-19/h3-5,16H,6-12H2,1-2H3,(H,15,17)
InChIKeyPIELMRNCEFOYOO-UHFFFAOYSA-N
XLogP1.07
TPSA46.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153470
3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine
CID 119155989
3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine
CID 119155099
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111307740
1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275787
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276108
1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
CID 119154970
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306661
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286644
3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271802
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
CID 119152520
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
The IUPAC name of 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine (CID 119153728) is 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine is C/N=C(/NCCN1CCSCC1)N(C)Cc1ccc[nH]1.
What is the InChIKey of 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
The InChIKey is PIELMRNCEFOYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5S/c1-15-14(18(2)12-13-4-3-5-16-13)17-6-7-19-8-10-20-11-9-19/h3-5,16H,6-12H2,1-2H3,(H,15,17).
What are the key properties of 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine?
1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine has a molecular weight of 295.46 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine is sourced from PubChem (CID 119153728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).