[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride

C13H21ClN2O2S — CID 110004677

IUPAC[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride
SMILESCOCC(C)/N=C(\N)SCc1ccc(CO)cc1.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-10(8-17-2)15-13(14)18-9-12-5-3-11(7-16)4-6-12;/h3-6,10,16H,7-9H2,1-2H3,(H2,14,15);1H
InChIKeyOTKHFSZMJYZROF-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.18
Rot. Bonds6

About [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride

[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride (PubChem CID 110004677) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride
PubChem CID110004677
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride
SMILESCOCC(C)/N=C(\N)SCc1ccc(CO)cc1.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-10(8-17-2)15-13(14)18-9-12-5-3-11(7-16)4-6-12;/h3-6,10,16H,7-9H2,1-2H3,(H2,14,15);1H
InChIKeyOTKHFSZMJYZROF-UHFFFAOYSA-N
XLogP2.18
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride?
The IUPAC name of [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride (CID 110004677) is [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride?
The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride is COCC(C)/N=C(\N)SCc1ccc(CO)cc1.Cl.
What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride?
The InChIKey is OTKHFSZMJYZROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.ClH/c1-10(8-17-2)15-13(14)18-9-12-5-3-11(7-16)4-6-12;/h3-6,10,16H,7-9H2,1-2H3,(H2,14,15);1H.
What are the key properties of [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride?
[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride has a molecular weight of 304.84 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 110004677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).