2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate

C17H19ClN2OS2 — CID 8775000

IUPAC2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate
SMILESCOc1ccccc1C/N=C(/N)SCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2OS2/c1-21-16-5-3-2-4-13(16)12-20-17(19)23-11-10-22-15-8-6-14(18)7-9-15/h2-9H,10-12H2,1H3,(H2,19,20)
InChIKeyXKXBBHWDTMJGDJ-UHFFFAOYSA-N
MW366.94 g/mol
LogP4.69
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate

2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate (PubChem CID 8775000) has the molecular formula C17H19ClN2OS2 and a molecular weight of 366.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate
PubChem CID8775000
Molecular FormulaC17H19ClN2OS2
Molecular Weight366.94 g/mol
Exact Mass366.06
IUPAC Name2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate
SMILESCOc1ccccc1C/N=C(/N)SCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2OS2/c1-21-16-5-3-2-4-13(16)12-20-17(19)23-11-10-22-15-8-6-14(18)7-9-15/h2-9H,10-12H2,1H3,(H2,19,20)
InChIKeyXKXBBHWDTMJGDJ-UHFFFAOYSA-N
XLogP4.69
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775864
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 120671482
1-[3-(4-chlorophenyl)cyclobutyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 120663283
2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-6-methoxyphenol
CID 135847622
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
CID 27871847
1-methoxy-2-(2-phenylsulfanylethyl)benzene
CID 101404831
2-[(5-chloro-2-methoxyphenyl)methyl]guanidine
CID 82284451
(6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride
CID 71897158
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 6546874
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
(2,4-dichlorophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776469
3-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]propanamide
CID 26618385

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate?
The IUPAC name of 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate (CID 8775000) is 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate is COc1ccccc1C/N=C(/N)SCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate?
The InChIKey is XKXBBHWDTMJGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS2/c1-21-16-5-3-2-4-13(16)12-20-17(19)23-11-10-22-15-8-6-14(18)7-9-15/h2-9H,10-12H2,1H3,(H2,19,20).
What are the key properties of 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate?
2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate has a molecular weight of 366.94 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 8775000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).