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

C25H28N4S — CID 168611322

IUPACbenzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate
SMILESCCCCN(c1ccccc1)c1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C25H28N4S/c1-2-3-18-29(23-12-8-5-9-13-23)24-16-14-21(15-17-24)19-27-28-25(26)30-20-22-10-6-4-7-11-22/h4-17,19H,2-3,18,20H2,1H3,(H2,26,28)
InChIKeyMONHRUAFPREPHL-UHFFFAOYSA-N
MW416.59 g/mol
LogP6.21
Rot. Bonds9

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

benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611322) has the molecular formula C25H28N4S and a molecular weight of 416.59 g/mol. Its IUPAC name is benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate
PubChem CID168611322
Molecular FormulaC25H28N4S
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Namebenzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate
SMILESCCCCN(c1ccccc1)c1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C25H28N4S/c1-2-3-18-29(23-12-8-5-9-13-23)24-16-14-21(15-17-24)19-27-28-25(26)30-20-22-10-6-4-7-11-22/h4-17,19H,2-3,18,20H2,1H3,(H2,26,28)
InChIKeyMONHRUAFPREPHL-UHFFFAOYSA-N
XLogP6.21
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.21
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'}

Analyze benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate
CID 168611325
benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
CID 168601273
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
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate (CID 168611322) is benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate is CCCCN(c1ccccc1)c1ccc(C=NN=C(N)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is MONHRUAFPREPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4S/c1-2-3-18-29(23-12-8-5-9-13-23)24-16-14-21(15-17-24)19-27-28-25(26)30-20-22-10-6-4-7-11-22/h4-17,19H,2-3,18,20H2,1H3,(H2,26,28).
What are the key properties of benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 416.59 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).