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

C18H18N4OS — CID 168613195

IUPACbenzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1CC#N
InChIInChI=1S/C18H18N4OS/c1-23-17-8-7-15(11-16(17)9-10-19)12-21-22-18(20)24-13-14-5-3-2-4-6-14/h2-8,11-12H,9,13H2,1H3,(H2,20,22)
InChIKeyDQFKTBIKFPVQAM-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.34
Rot. Bonds6

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

benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 168613195) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID168613195
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Namebenzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1CC#N
InChIInChI=1S/C18H18N4OS/c1-23-17-8-7-15(11-16(17)9-10-19)12-21-22-18(20)24-13-14-5-3-2-4-6-14/h2-8,11-12H,9,13H2,1H3,(H2,20,22)
InChIKeyDQFKTBIKFPVQAM-UHFFFAOYSA-N
XLogP3.34
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.34
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-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953
benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612049
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612770
2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168613507

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate (CID 168613195) is benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate is COc1ccc(C=NN=C(N)SCc2ccccc2)cc1CC#N.
What is the InChIKey of benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is DQFKTBIKFPVQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-23-17-8-7-15(11-16(17)9-10-19)12-21-22-18(20)24-13-14-5-3-2-4-6-14/h2-8,11-12H,9,13H2,1H3,(H2,20,22).
What are the key properties of benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 338.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).