benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate

C19H17F6N3O2S — CID 168612799

IUPACbenzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C19H17F6N3O2S/c1-29-15-9-13(7-8-14(15)30-19(24,25)16(20)18(21,22)23)10-27-28-17(26)31-11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H2,26,28)
InChIKeyHNPQSRFEPLQXPY-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.15
Rot. Bonds8

About benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 168612799) has the molecular formula C19H17F6N3O2S and a molecular weight of 465.42 g/mol. Its IUPAC name is benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID168612799
Molecular FormulaC19H17F6N3O2S
Molecular Weight465.42 g/mol
Exact Mass465.09
IUPAC Namebenzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C19H17F6N3O2S/c1-29-15-9-13(7-8-14(15)30-19(24,25)16(20)18(21,22)23)10-27-28-17(26)31-11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H2,26,28)
InChIKeyHNPQSRFEPLQXPY-UHFFFAOYSA-N
XLogP5.15
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.15
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'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168613507
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
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'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate (CID 168612799) is benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate is COc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is HNPQSRFEPLQXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O2S/c1-29-15-9-13(7-8-14(15)30-19(24,25)16(20)18(21,22)23)10-27-28-17(26)31-11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H2,26,28).
What are the key properties of benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 465.42 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).