5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide

C14H21ClN2OS — CID 114790479

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESCC(C)(CCCSCc1ccc(Cl)cc1)/C(N)=N/O
InChIInChI=1S/C14H21ClN2OS/c1-14(2,13(16)17-18)8-3-9-19-10-11-4-6-12(15)7-5-11/h4-7,18H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeyRDXXBILMTKXFOY-UHFFFAOYSA-N
MW300.85 g/mol
LogP4.13
Rot. Bonds7

About 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide

5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide (PubChem CID 114790479) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
PubChem CID114790479
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESCC(C)(CCCSCc1ccc(Cl)cc1)/C(N)=N/O
InChIInChI=1S/C14H21ClN2OS/c1-14(2,13(16)17-18)8-3-9-19-10-11-4-6-12(15)7-5-11/h4-7,18H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeyRDXXBILMTKXFOY-UHFFFAOYSA-N
XLogP4.13
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 54.13
H-Bond Donors ≤ 52
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
CID 114790761
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
N'-hydroxy-2,2-dimethyl-5-phenylsulfanylpentanimidamide
CID 77063342
5-[1-(4-chlorophenyl)ethylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064106
6-[(3-chlorophenyl)methylamino]-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711118
5-(2,5-difluorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063344
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 114792920
2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371373
4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062230

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide (CID 114790479) is 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide is CC(C)(CCCSCc1ccc(Cl)cc1)/C(N)=N/O.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide?
The InChIKey is RDXXBILMTKXFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-14(2,13(16)17-18)8-3-9-19-10-11-4-6-12(15)7-5-11/h4-7,18H,3,8-10H2,1-2H3,(H2,16,17).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide?
5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide has a molecular weight of 300.85 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide is sourced from PubChem (CID 114790479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).