benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate

C20H24ClN3O2S — CID 168612403

IUPACbenzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCC(C)Oc1c(Cl)cc(C=NN=C(N)SCc2ccccc2)cc1OC
InChIInChI=1S/C20H24ClN3O2S/c1-4-14(2)26-19-17(21)10-16(11-18(19)25-3)12-23-24-20(22)27-13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H2,22,24)
InChIKeyKLLRWQWYYAGWMW-UHFFFAOYSA-N
MW405.95 g/mol
LogP5.11
Rot. Bonds8

About benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612403) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168612403
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Namebenzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCC(C)Oc1c(Cl)cc(C=NN=C(N)SCc2ccccc2)cc1OC
InChIInChI=1S/C20H24ClN3O2S/c1-4-14(2)26-19-17(21)10-16(11-18(19)25-3)12-23-24-20(22)27-13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H2,22,24)
InChIKeyKLLRWQWYYAGWMW-UHFFFAOYSA-N
XLogP5.11
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
CID 168612917
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]propanoate
CID 168613073
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2-chlorophenyl)methanimine
CID 126386568
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168613507
methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate
CID 168613509
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate (CID 168612403) is benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate is CCC(C)Oc1c(Cl)cc(C=NN=C(N)SCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is KLLRWQWYYAGWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-4-14(2)26-19-17(21)10-16(11-18(19)25-3)12-23-24-20(22)27-13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H2,22,24).
What are the key properties of benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 405.95 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).