[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate

C11H16N2OS — CID 110004676

IUPAC[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1ccc(CO)cc1
InChIInChI=1S/C11H16N2OS/c1-12-11(13-2)15-8-10-5-3-9(7-14)4-6-10/h3-6,14H,7-8H2,1-2H3,(H,12,13)
InChIKeyVGVFXGVHHAHRLK-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.62
Rot. Bonds3

About [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate

[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate (PubChem CID 110004676) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
PubChem CID110004676
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1ccc(CO)cc1
InChIInChI=1S/C11H16N2OS/c1-12-11(13-2)15-8-10-5-3-9(7-14)4-6-10/h3-6,14H,7-8H2,1-2H3,(H,12,13)
InChIKeyVGVFXGVHHAHRLK-UHFFFAOYSA-N
XLogP1.62
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.62
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

(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate
CID 130987878
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methylacetamide
CID 83518674
4-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-N-methylbenzamide
CID 110006835
[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
CID 110005187
[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride
CID 110004679
[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 110004688
3-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-N-methylbenzamide
CID 110006839
[(4-chlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium
CID 3761457
3-methylbut-3-enyl N,N'-dimethylcarbamimidothioate
CID 131224532
ethane;[4-[2-[4-(hydroxymethyl)phenyl]ethyl]phenyl]methanol
CID 144873732
[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride
CID 110004677
(4-methylphenyl)methanol
CID 138734499

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate (CID 110004676) is [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1ccc(CO)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is VGVFXGVHHAHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-12-11(13-2)15-8-10-5-3-9(7-14)4-6-10/h3-6,14H,7-8H2,1-2H3,(H,12,13).
What are the key properties of [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate?
[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 224.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 110004676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).