4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

C11H15ClN2OS — CID 66104275

IUPAC4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SCC(C)CO
InChIInChI=1S/C11H15ClN2OS/c1-7(5-15)6-16-10-4-8(12)2-3-9(10)11(13)14/h2-4,7,15H,5-6H2,1H3,(H3,13,14)
InChIKeyHKCSDURALBMOHE-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.34
Rot. Bonds5

About 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (PubChem CID 66104275) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
PubChem CID66104275
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SCC(C)CO
InChIInChI=1S/C11H15ClN2OS/c1-7(5-15)6-16-10-4-8(12)2-3-9(10)11(13)14/h2-4,7,15H,5-6H2,1H3,(H3,13,14)
InChIKeyHKCSDURALBMOHE-UHFFFAOYSA-N
XLogP2.34
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.34
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-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide
CID 79683366
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 114865683
2-fluoro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 79522863
4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552195
3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114864970
4-chloro-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 55179845
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
CID 114863755
4-methoxy-2-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 81303543
2-ethylsulfanyl-4-methoxybenzenecarboximidamide
CID 81303342
4-chloro-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63093373
2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide
CID 62494946
4-chloro-2-propan-2-yloxybenzenecarboximidamide
CID 63094382

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (CID 66104275) is 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1SCC(C)CO.
What is the InChIKey of 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The InChIKey is HKCSDURALBMOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-7(5-15)6-16-10-4-8(12)2-3-9(10)11(13)14/h2-4,7,15H,5-6H2,1H3,(H3,13,14).
What are the key properties of 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide has a molecular weight of 258.77 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 66104275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).