benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate

C20H22N4O2S — CID 168612568

IUPACbenzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1OCCCC#N
InChIInChI=1S/C20H22N4O2S/c1-25-18-10-9-17(13-19(18)26-12-6-5-11-21)14-23-24-20(22)27-15-16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,12,15H2,1H3,(H2,22,24)
InChIKeyWDKALUHTLQBSSY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.96
Rot. Bonds9

About benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 168612568) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID168612568
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Namebenzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1OCCCC#N
InChIInChI=1S/C20H22N4O2S/c1-25-18-10-9-17(13-19(18)26-12-6-5-11-21)14-23-24-20(22)27-15-16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,12,15H2,1H3,(H2,22,24)
InChIKeyWDKALUHTLQBSSY-UHFFFAOYSA-N
XLogP3.96
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
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'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612799
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate (CID 168612568) is benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate is COc1ccc(C=NN=C(N)SCc2ccccc2)cc1OCCCC#N.
What is the InChIKey of benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is WDKALUHTLQBSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-25-18-10-9-17(13-19(18)26-12-6-5-11-21)14-23-24-20(22)27-15-16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,12,15H2,1H3,(H2,22,24).
What are the key properties of benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 382.49 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).