propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate

C13H19N3S — CID 142573388

IUPACpropyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate
SMILESC=N/N=C(/SCCC)N(C)Cc1ccccc1
InChIInChI=1S/C13H19N3S/c1-4-10-17-13(15-14-2)16(3)11-12-8-6-5-7-9-12/h5-9H,2,4,10-11H2,1,3H3/b15-13+
InChIKeyUUVOSQCKFNJVOT-FYWRMAATSA-N
MW249.38 g/mol
LogP3.23
Rot. Bonds5

About propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate

propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate (PubChem CID 142573388) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate.

Molecular Properties

Compound Namepropyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate
PubChem CID142573388
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Namepropyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate
SMILESC=N/N=C(/SCCC)N(C)Cc1ccccc1
InChIInChI=1S/C13H19N3S/c1-4-10-17-13(15-14-2)16(3)11-12-8-6-5-7-9-12/h5-9H,2,4,10-11H2,1,3H3/b15-13+
InChIKeyUUVOSQCKFNJVOT-FYWRMAATSA-N
XLogP3.23
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate
CID 134917372
propyl N-benzylethanimidothioate
CID 118312662
(Z)-N-benzyl-N-methyl-2-(methylideneamino)-3-phenylprop-2-enamide
CID 153403970
N-benzyl-N-methylpentanamide
CID 4629611
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
2-[[benzyl-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]amino]methylsulfanyl]acetic acid
CID 143955180
N-benzyl-N,N'-dimethyl-N'-phenyloxamide
CID 108518736
1-benzyl-1,3-dimethyl-3-prop-1-en-2-ylurea
CID 70519358
N,N-dimethyl-1-phenylmethanamine;ethyl-hydroxy-dimethylazanium
CID 173434737
[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060647
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158

Frequently Asked Questions

What is the IUPAC name of propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate?
The IUPAC name of propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate (CID 142573388) is propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate.
What is the SMILES notation for propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate?
The canonical SMILES for propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate is C=N/N=C(/SCCC)N(C)Cc1ccccc1.
What is the InChIKey of propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate?
The InChIKey is UUVOSQCKFNJVOT-FYWRMAATSA-N. The full InChI is InChI=1S/C13H19N3S/c1-4-10-17-13(15-14-2)16(3)11-12-8-6-5-7-9-12/h5-9H,2,4,10-11H2,1,3H3/b15-13+.
What are the key properties of propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate?
propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate has a molecular weight of 249.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate is sourced from PubChem (CID 142573388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).