methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate

C11H17N3S — CID 22981008

IUPACmethyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate
SMILESCNC(C)c1cccc(/N=C(/N)SC)c1
InChIInChI=1S/C11H17N3S/c1-8(13-2)9-5-4-6-10(7-9)14-11(12)15-3/h4-8,13H,1-3H3,(H2,12,14)
InChIKeyBNZPYMAEPMAWFN-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.28
Rot. Bonds3

About methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate

methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate (PubChem CID 22981008) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate
PubChem CID22981008
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Namemethyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate
SMILESCNC(C)c1cccc(/N=C(/N)SC)c1
InChIInChI=1S/C11H17N3S/c1-8(13-2)9-5-4-6-10(7-9)14-11(12)15-3/h4-8,13H,1-3H3,(H2,12,14)
InChIKeyBNZPYMAEPMAWFN-UHFFFAOYSA-N
XLogP2.28
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-[3-[1-(methylamino)ethyl]phenyl]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

N'-[3-(1-hydroxyethyl)phenyl]ethanimidamide
CID 10729965
N-methyl-1-(3-propan-2-ylsulfanylphenyl)ethanamine
CID 64663343
(1R)-1-(3-tert-butylphenyl)-N-methylethanamine
CID 131209247
2-chloro-N'-(3-propan-2-ylphenyl)ethanimidamide
CID 169369579
N,N-dimethyl-3-[(1S)-1-(methylamino)ethyl]aniline
CID 130697779
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
2,2,2-trifluoro-1-[3-[1-(methylamino)ethyl]phenyl]ethanol
CID 84736381
tert-butyl N-[1-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]ethyl]carbamate
CID 168604841
methyl N'-(4-methylsulfanylphenyl)carbamimidothioate
CID 130017977
ethane;N-methyl-1-phenylethanamine
CID 91444453
4-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 64661544
[3-[(1R)-1-(methylamino)ethyl]phenyl] N,N-dimethylcarbamate
CID 97103071

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate (CID 22981008) is methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate is CNC(C)c1cccc(/N=C(/N)SC)c1.
What is the InChIKey of methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate?
The InChIKey is BNZPYMAEPMAWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8(13-2)9-5-4-6-10(7-9)14-11(12)15-3/h4-8,13H,1-3H3,(H2,12,14).
What are the key properties of methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate?
methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate has a molecular weight of 223.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-[1-(methylamino)ethyl]phenyl]carbamimidothioate is sourced from PubChem (CID 22981008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).