2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate

C16H17ClN2OS — CID 8776546

IUPAC2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
SMILESCc1cccc(/N=C(/N)SCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H17ClN2OS/c1-12-3-2-4-14(11-12)19-16(18)21-10-9-20-15-7-5-13(17)6-8-15/h2-8,11H,9-10H2,1H3,(H2,18,19)
InChIKeyBCJZVAJXNYQSMQ-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.41
Rot. Bonds5

About 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate

2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate (PubChem CID 8776546) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
PubChem CID8776546
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
SMILESCc1cccc(/N=C(/N)SCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H17ClN2OS/c1-12-3-2-4-14(11-12)19-16(18)21-10-9-20-15-7-5-13(17)6-8-15/h2-8,11H,9-10H2,1H3,(H2,18,19)
InChIKeyBCJZVAJXNYQSMQ-UHFFFAOYSA-N
XLogP4.41
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776659
2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776447
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776496
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071
2-(2,4-dichlorophenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776664
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
2-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate (CID 8776546) is 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate is Cc1cccc(/N=C(/N)SCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate?
The InChIKey is BCJZVAJXNYQSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-12-3-2-4-14(11-12)19-16(18)21-10-9-20-15-7-5-13(17)6-8-15/h2-8,11H,9-10H2,1H3,(H2,18,19).
What are the key properties of 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate?
2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate has a molecular weight of 320.85 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate is sourced from PubChem (CID 8776546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).