N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide

C12H16N2S — CID 54548549

IUPACN'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide
SMILESC/N=C/Nc1c(C)cccc1CCC=S
InChIInChI=1S/C12H16N2S/c1-10-5-3-6-11(7-4-8-15)12(10)14-9-13-2/h3,5-6,8-9H,4,7H2,1-2H3,(H,13,14)
InChIKeyZIGYIQPVQMFCFT-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.00
Rot. Bonds5

About N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide

N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide (PubChem CID 54548549) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide
PubChem CID54548549
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC NameN'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide
SMILESC/N=C/Nc1c(C)cccc1CCC=S
InChIInChI=1S/C12H16N2S/c1-10-5-3-6-11(7-4-8-15)12(10)14-9-13-2/h3,5-6,8-9H,4,7H2,1-2H3,(H,13,14)
InChIKeyZIGYIQPVQMFCFT-UHFFFAOYSA-N
XLogP3.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethyl-6-methylphenyl)-N'-methylmethanimidamide
CID 12768124
3-[2-(ethylamino)-3-methylphenyl]propanal
CID 143063352
2-[(2,6-dimethylanilino)methyl]phenol
CID 4863460
CID 155694101
CID 155694101
N,N'-bis(2,6-dimethylphenyl)methanediamine
CID 21130207
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-[4-[(2,6-dimethylanilino)methyl]phenyl]acetic acid
CID 103247796
N-[(2-bromophenyl)methyl]-2,6-dimethylaniline
CID 55024912
N,2-dimethyl-6-[3-(methylamino)propyl]aniline
CID 143047575
3-(2-methylphenyl)propanal
CID 15191870
3-(2-bromo-3-methylphenyl)propanal
CID 117326157
N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide?
The IUPAC name of N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide (CID 54548549) is N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide.
What is the SMILES notation for N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide?
The canonical SMILES for N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide is C/N=C/Nc1c(C)cccc1CCC=S.
What is the InChIKey of N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide?
The InChIKey is ZIGYIQPVQMFCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-10-5-3-6-11(7-4-8-15)12(10)14-9-13-2/h3,5-6,8-9H,4,7H2,1-2H3,(H,13,14).
What are the key properties of N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide?
N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide has a molecular weight of 220.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-methyl-6-(3-sulfanylidenepropyl)phenyl]methanimidamide is sourced from PubChem (CID 54548549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).