[2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate

C11H17N3S — CID 16641194

IUPAC[2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCc1ccccc1N(C)C
InChIInChI=1S/C11H17N3S/c1-13-11(12)15-8-9-6-4-5-7-10(9)14(2)3/h4-7H,8H2,1-3H3,(H2,12,13)
InChIKeyOLNWMFKOCXTFIO-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.93
Rot. Bonds3

About [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate

[2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate (PubChem CID 16641194) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate
PubChem CID16641194
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name[2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCc1ccccc1N(C)C
InChIInChI=1S/C11H17N3S/c1-13-11(12)15-8-9-6-4-5-7-10(9)14(2)3/h4-7H,8H2,1-3H3,(H2,12,13)
InChIKeyOLNWMFKOCXTFIO-UHFFFAOYSA-N
XLogP1.93
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
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,N-dimethyl-2-(nitrosomethyl)aniline
CID 91088009
2-(cyclopropylmethyl)-N,N-dimethylaniline
CID 90792914
3-[[2-(dimethylamino)phenyl]methylsulfanyl]phenol
CID 146132640
N-[[2-(dimethylamino)phenyl]methyl]hydroxylamine
CID 82597179
2-(diazenylmethyl)-N,N-dimethylaniline
CID 57112857
2-[(4-aminocyclohexyl)methyl]-N,N-dimethylaniline
CID 66703006
(2-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
(2-bromophenyl)methyl N'-aminocarbamimidothioate
CID 77060781
N,N-dimethylnaphthalen-1-amine;hydroxylamine
CID 135773162
[2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride
CID 142789243
(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775217
N,N-dimethyl-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 56795371

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate?
The IUPAC name of [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate (CID 16641194) is [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate.
What is the SMILES notation for [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate?
The canonical SMILES for [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate is C/N=C(\N)SCc1ccccc1N(C)C.
What is the InChIKey of [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate?
The InChIKey is OLNWMFKOCXTFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-13-11(12)15-8-9-6-4-5-7-10(9)14(2)3/h4-7H,8H2,1-3H3,(H2,12,13).
What are the key properties of [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate?
[2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate has a molecular weight of 223.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)phenyl]methyl N'-methylcarbamimidothioate is sourced from PubChem (CID 16641194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).