benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate

C16H14N4S — CID 168600585

IUPACbenzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
SMILESN#Cc1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C16H14N4S/c17-10-13-6-8-14(9-7-13)11-19-20-16(18)21-12-15-4-2-1-3-5-15/h1-9,11H,12H2,(H2,18,20)
InChIKeyFOCKJSWZFAZYGQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.14
Rot. Bonds4

About benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate (PubChem CID 168600585) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
PubChem CID168600585
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Namebenzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
SMILESN#Cc1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C16H14N4S/c17-10-13-6-8-14(9-7-13)11-19-20-16(18)21-12-15-4-2-1-3-5-15/h1-9,11H,12H2,(H2,18,20)
InChIKeyFOCKJSWZFAZYGQ-UHFFFAOYSA-N
XLogP3.14
TPSA74.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
CID 168601273
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate
CID 168613156
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195
(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775403

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate (CID 168600585) is benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate is N#Cc1ccc(C=NN=C(N)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate?
The InChIKey is FOCKJSWZFAZYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c17-10-13-6-8-14(9-7-13)11-19-20-16(18)21-12-15-4-2-1-3-5-15/h1-9,11H,12H2,(H2,18,20).
What are the key properties of benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate has a molecular weight of 294.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168600585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).