4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide

C11H16N2OS — CID 66113210

IUPAC4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCCCO)cc1
InChIInChI=1S/C11H16N2OS/c12-11(13)10-4-2-9(3-5-10)8-15-7-1-6-14/h2-5,14H,1,6-8H2,(H3,12,13)
InChIKeyZSIKGUDPMGTTID-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.59
Rot. Bonds6

About 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide

4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide (PubChem CID 66113210) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
PubChem CID66113210
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCCCO)cc1
InChIInChI=1S/C11H16N2OS/c12-11(13)10-4-2-9(3-5-10)8-15-7-1-6-14/h2-5,14H,1,6-8H2,(H3,12,13)
InChIKeyZSIKGUDPMGTTID-UHFFFAOYSA-N
XLogP1.59
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
CID 66103833
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
CID 107118516
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178386
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
4-prop-2-enylbenzenecarboximidamide
CID 67813760
2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide
CID 114233800
4-[2-(2-hydroxyethylsulfanyl)ethoxy]benzenecarboximidamide
CID 61300789
4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107750263
4-[4-(2-hydroxyethyl)phenoxy]benzenecarboximidamide
CID 107709008
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide (CID 66113210) is 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSCCCO)cc1.
What is the InChIKey of 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is ZSIKGUDPMGTTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c12-11(13)10-4-2-9(3-5-10)8-15-7-1-6-14/h2-5,14H,1,6-8H2,(H3,12,13).
What are the key properties of 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide?
4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 224.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 66113210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).