2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine

C10H14ClN3OS — CID 144552133

IUPAC2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(OCCS)c(Cl)c1
InChIInChI=1S/C10H14ClN3OS/c11-8-5-7(6-14-10(12)13)1-2-9(8)15-3-4-16/h1-2,5,16H,3-4,6H2,(H4,12,13,14)
InChIKeyXFDRWVPZGUOOQJ-UHFFFAOYSA-N
MW259.76 g/mol
LogP1.42
Rot. Bonds5

About 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine

2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine (PubChem CID 144552133) has the molecular formula C10H14ClN3OS and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
PubChem CID144552133
Molecular FormulaC10H14ClN3OS
Molecular Weight259.76 g/mol
Exact Mass259.05
IUPAC Name2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(OCCS)c(Cl)c1
InChIInChI=1S/C10H14ClN3OS/c11-8-5-7(6-14-10(12)13)1-2-9(8)15-3-4-16/h1-2,5,16H,3-4,6H2,(H4,12,13,14)
InChIKeyXFDRWVPZGUOOQJ-UHFFFAOYSA-N
XLogP1.42
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.42
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
CID 24989762
2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11957305
2-[[4-(2-fluoroethoxy)-3-iodophenyl]methyl]guanidine
CID 71510557
2-(2-chloro-4-fluorophenoxy)ethanethiol
CID 79019887
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
CID 138502564
2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
CID 139542544
N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide
CID 157202241
N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide
CID 122096001
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
CID 95911334
2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene
CID 146615447
2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide
CID 59470535

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine (CID 144552133) is 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine is NC(N)=NCc1ccc(OCCS)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine?
The InChIKey is XFDRWVPZGUOOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS/c11-8-5-7(6-14-10(12)13)1-2-9(8)15-3-4-16/h1-2,5,16H,3-4,6H2,(H4,12,13,14).
What are the key properties of 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine?
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine has a molecular weight of 259.76 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 144552133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).