[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride

C13H21ClN2OS — CID 110004679

IUPAC[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride
SMILESCCC(C)/N=C(\N)SCc1ccc(CO)cc1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-3-10(2)15-13(14)17-9-12-6-4-11(8-16)5-7-12;/h4-7,10,16H,3,8-9H2,1-2H3,(H2,14,15);1H
InChIKeyQLHKXKIMXCIYJW-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.95
Rot. Bonds5

About [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride

[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride (PubChem CID 110004679) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride
PubChem CID110004679
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride
SMILESCCC(C)/N=C(\N)SCc1ccc(CO)cc1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-3-10(2)15-13(14)17-9-12-6-4-11(8-16)5-7-12;/h4-7,10,16H,3,8-9H2,1-2H3,(H2,14,15);1H
InChIKeyQLHKXKIMXCIYJW-UHFFFAOYSA-N
XLogP2.95
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.95
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 [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride 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

[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride
CID 110004677
(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775012
(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775875
(4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride
CID 47157680
(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775714
[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 110004688
cyanomethyl N'-butan-2-ylcarbamimidothioate
CID 131206746
[4-(2-methylbutylsulfanylmethyl)phenyl]methanol
CID 103946497
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071
(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775212
4-(aminomethyl)-N'-butan-2-ylbenzenecarboximidamide
CID 123347700
(3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate
CID 9357954

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride?
The IUPAC name of [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride (CID 110004679) is [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride?
The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride is CCC(C)/N=C(\N)SCc1ccc(CO)cc1.Cl.
What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride?
The InChIKey is QLHKXKIMXCIYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-3-10(2)15-13(14)17-9-12-6-4-11(8-16)5-7-12;/h4-7,10,16H,3,8-9H2,1-2H3,(H2,14,15);1H.
What are the key properties of [4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride?
[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 2.95, 5 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'-butan-2-ylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 110004679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).