2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate

C9H12ClN3OS — CID 77059870

IUPAC2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCCOc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN3OS/c10-7-1-3-8(4-2-7)14-5-6-15-9(11)13-12/h1-4H,5-6,12H2,(H2,11,13)
InChIKeyVFJDARXBEZEKMS-UHFFFAOYSA-N
MW245.74 g/mol
LogP1.64
Rot. Bonds4

About 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate

2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate (PubChem CID 77059870) has the molecular formula C9H12ClN3OS and a molecular weight of 245.74 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
PubChem CID77059870
Molecular FormulaC9H12ClN3OS
Molecular Weight245.74 g/mol
Exact Mass245.04
IUPAC Name2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCCOc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN3OS/c10-7-1-3-8(4-2-7)14-5-6-15-9(11)13-12/h1-4H,5-6,12H2,(H2,11,13)
InChIKeyVFJDARXBEZEKMS-UHFFFAOYSA-N
XLogP1.64
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.74
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
CID 8776546
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
CID 8774947
2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776606
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid
CID 117067467
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
CID 75532358

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate (CID 77059870) is 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate is NN=C(N)SCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate?
The InChIKey is VFJDARXBEZEKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c10-7-1-3-8(4-2-7)14-5-6-15-9(11)13-12/h1-4H,5-6,12H2,(H2,11,13).
What are the key properties of 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate?
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate has a molecular weight of 245.74 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77059870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).