benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate

C19H23N3O2S — CID 168611723

IUPACbenzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1OC
InChIInChI=1S/C19H23N3O2S/c1-3-11-24-17-10-9-16(12-18(17)23-2)13-21-22-19(20)25-14-15-7-5-4-6-8-15/h4-10,12-13H,3,11,14H2,1-2H3,(H2,20,22)
InChIKeyYAYOUFDIQUWWKE-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.07
Rot. Bonds8

About benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168611723) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168611723
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Namebenzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1OC
InChIInChI=1S/C19H23N3O2S/c1-3-11-24-17-10-9-16(12-18(17)23-2)13-21-22-19(20)25-14-15-7-5-4-6-8-15/h4-10,12-13H,3,11,14H2,1-2H3,(H2,20,22)
InChIKeyYAYOUFDIQUWWKE-UHFFFAOYSA-N
XLogP4.07
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.07
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

benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612358
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611943
benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611956
benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612799

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate (CID 168611723) is benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate is CCCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is YAYOUFDIQUWWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-3-11-24-17-10-9-16(12-18(17)23-2)13-21-22-19(20)25-14-15-7-5-4-6-8-15/h4-10,12-13H,3,11,14H2,1-2H3,(H2,20,22).
What are the key properties of benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 357.48 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).