benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate

C22H20ClN3O2S2 — CID 168612225

IUPACbenzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccccc1Sc1cc(O)c(C=NN=C(N)SCc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H20ClN3O2S2/c1-28-20-9-5-6-10-21(20)30-16-11-18(23)17(19(27)12-16)13-25-26-22(24)29-14-15-7-3-2-4-8-15/h2-13,27H,14H2,1H3,(H2,24,26)
InChIKeyOODPEXXUYZSRKY-UHFFFAOYSA-N
MW458.01 g/mol
LogP5.79
Rot. Bonds7

About benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate (PubChem CID 168612225) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate
PubChem CID168612225
Molecular FormulaC22H20ClN3O2S2
Molecular Weight458.01 g/mol
Exact Mass457.07
IUPAC Namebenzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccccc1Sc1cc(O)c(C=NN=C(N)SCc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H20ClN3O2S2/c1-28-20-9-5-6-10-21(20)30-16-11-18(23)17(19(27)12-16)13-25-26-22(24)29-14-15-7-3-2-4-8-15/h2-13,27H,14H2,1H3,(H2,24,26)
InChIKeyOODPEXXUYZSRKY-UHFFFAOYSA-N
XLogP5.79
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'}

Analyze benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
CID 168612917
benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612403
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168611229
benzyl N'-[(2,3-dichloro-5,6-difluorophenyl)methylideneamino]carbamimidothioate
CID 168612088
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate
CID 168612821

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate (CID 168612225) is benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate is COc1ccccc1Sc1cc(O)c(C=NN=C(N)SCc2ccccc2)c(Cl)c1.
What is the InChIKey of benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate?
The InChIKey is OODPEXXUYZSRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-28-20-9-5-6-10-21(20)30-16-11-18(23)17(19(27)12-16)13-25-26-22(24)29-14-15-7-3-2-4-8-15/h2-13,27H,14H2,1H3,(H2,24,26).
What are the key properties of benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate has a molecular weight of 458.01 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).