4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide

C12H18N2OS — CID 66103833

IUPAC4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCC(C)CO)cc1
InChIInChI=1S/C12H18N2OS/c1-9(6-15)7-16-8-10-2-4-11(5-3-10)12(13)14/h2-5,9,15H,6-8H2,1H3,(H3,13,14)
InChIKeyGUZSDEWAEIRLMB-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.83
Rot. Bonds6

About 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide

4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 66103833) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
PubChem CID66103833
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCC(C)CO)cc1
InChIInChI=1S/C12H18N2OS/c1-9(6-15)7-16-8-10-2-4-11(5-3-10)12(13)14/h2-5,9,15H,6-8H2,1H3,(H3,13,14)
InChIKeyGUZSDEWAEIRLMB-UHFFFAOYSA-N
XLogP1.83
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
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

4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
CID 66113210
4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107750263
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide
CID 66226072
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125837
2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide
CID 114233800
2-fluoro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 79522863
4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 61377517
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 55010658

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide (CID 66103833) is 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSCC(C)CO)cc1.
What is the InChIKey of 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is GUZSDEWAEIRLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(6-15)7-16-8-10-2-4-11(5-3-10)12(13)14/h2-5,9,15H,6-8H2,1H3,(H3,13,14).
What are the key properties of 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide?
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 238.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 66103833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).