benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate

C23H32N4S — CID 168611325

IUPACbenzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate
SMILESCCCCN(CCCC)c1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C23H32N4S/c1-3-5-16-27(17-6-4-2)22-14-12-20(13-15-22)18-25-26-23(24)28-19-21-10-8-7-9-11-21/h7-15,18H,3-6,16-17,19H2,1-2H3,(H2,24,26)
InChIKeyXXIIRGSQPNXZTP-UHFFFAOYSA-N
MW396.60 g/mol
LogP5.68
Rot. Bonds11

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

benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611325) has the molecular formula C23H32N4S and a molecular weight of 396.60 g/mol. Its IUPAC name is benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate
PubChem CID168611325
Molecular FormulaC23H32N4S
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Namebenzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate
SMILESCCCCN(CCCC)c1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C23H32N4S/c1-3-5-16-27(17-6-4-2)22-14-12-20(13-15-22)18-25-26-23(24)28-19-21-10-8-7-9-11-21/h7-15,18H,3-6,16-17,19H2,1-2H3,(H2,24,26)
InChIKeyXXIIRGSQPNXZTP-UHFFFAOYSA-N
XLogP5.68
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.68
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-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate
CID 168611322
benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
CID 168601273
2-[(E)-[4-(dibutylamino)phenyl]methylideneamino]guanidine
CID 87880623
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate (CID 168611325) is benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate is CCCCN(CCCC)c1ccc(C=NN=C(N)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is XXIIRGSQPNXZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4S/c1-3-5-16-27(17-6-4-2)22-14-12-20(13-15-22)18-25-26-23(24)28-19-21-10-8-7-9-11-21/h7-15,18H,3-6,16-17,19H2,1-2H3,(H2,24,26).
What are the key properties of benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 396.60 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).