N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide

C12H19N3S — CID 139762259

IUPACN'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide
SMILESCCC(SC)/C(N)=N/c1cccc(CN)c1
InChIInChI=1S/C12H19N3S/c1-3-11(16-2)12(14)15-10-6-4-5-9(7-10)8-13/h4-7,11H,3,8,13H2,1-2H3,(H2,14,15)
InChIKeyYWVPFCSUEVGUND-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.28
Rot. Bonds5

About N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide

N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide (PubChem CID 139762259) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide.

Molecular Properties

Compound NameN'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide
PubChem CID139762259
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC NameN'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide
SMILESCCC(SC)/C(N)=N/c1cccc(CN)c1
InChIInChI=1S/C12H19N3S/c1-3-11(16-2)12(14)15-10-6-4-5-9(7-10)8-13/h4-7,11H,3,8,13H2,1-2H3,(H2,14,15)
InChIKeyYWVPFCSUEVGUND-UHFFFAOYSA-N
XLogP2.28
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
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'}

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Related Compounds

N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide
CID 45261228
[N'-[3-(aminomethyl)phenyl]carbamimidoyl]-propyltin;dihydrochloride
CID 160823981
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
N'-[3-(aminomethyl)phenyl]thiophene-2-carboximidamide;hydrochloride
CID 45260612
2-[3-(2-hydroxyethyl)phenyl]guanidine
CID 18516973
N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide
CID 139762243
[3-(methylsulfanylmethyl)phenyl]methanamine
CID 59652232
(3-azidophenyl)methanamine
CID 21438660
[3-[[3-(aminomethyl)-5-methylphenyl]diazenyl]phenyl]methanamine
CID 164763783
N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]butanimidamide
CID 76948913
2-[3-(aminomethyl)phenoxy]butanamide
CID 55210264
1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
CID 118983783

Frequently Asked Questions

What is the IUPAC name of N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide?
The IUPAC name of N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide (CID 139762259) is N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide.
What is the SMILES notation for N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide?
The canonical SMILES for N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide is CCC(SC)/C(N)=N/c1cccc(CN)c1.
What is the InChIKey of N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide?
The InChIKey is YWVPFCSUEVGUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-3-11(16-2)12(14)15-10-6-4-5-9(7-10)8-13/h4-7,11H,3,8,13H2,1-2H3,(H2,14,15).
What are the key properties of N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide?
N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide has a molecular weight of 237.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide is sourced from PubChem (CID 139762259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).