3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride

C16H19ClN2OS — CID 22758893

IUPAC3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride
SMILESCl.N/C(CCSC(c1ccccc1)c1ccccc1)=N\O
InChIInChI=1S/C16H18N2OS.ClH/c17-15(18-19)11-12-20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,16,19H,11-12H2,(H2,17,18);1H
InChIKeyREVBJDCYQKYIET-UHFFFAOYSA-N
MW322.86 g/mol
LogP4.07
Rot. Bonds6

About 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride

3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride (PubChem CID 22758893) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride.

Molecular Properties

Compound Name3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride
PubChem CID22758893
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride
SMILESCl.N/C(CCSC(c1ccccc1)c1ccccc1)=N\O
InChIInChI=1S/C16H18N2OS.ClH/c17-15(18-19)11-12-20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,16,19H,11-12H2,(H2,17,18);1H
InChIKeyREVBJDCYQKYIET-UHFFFAOYSA-N
XLogP4.07
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

Ethanimidamide, 2-((4-ethylphenyl)thio)-N-hydroxy-, monohydrochloride
CID 9588375
N-[(2S,6R)-2,6-diphenylthian-4-ylidene]hydroxylamine
CID 12749491
2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-N'-hydroxyethanimidamide
CID 72821383
2-[Bis(4-fluorophenyl)methylsulfanyl]ethanimidamide
CID 132198210
Benzylthiopropionamidine hydrochloride
CID 129779394
(NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine
CID 139095901
Ethyl 2,2-diphenylethanimidothioate hydrochloride
CID 155926129
2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-N'-hydroxyethanimidamide
CID 11373021
3-(4-fluorophenyl)sulfanyl-N'-hydroxy-3-phenylpropanimidamide
CID 76949034
3-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-3-phenylpropanimidamide
CID 76949039
3-(2,4-difluorophenyl)sulfanyl-N'-hydroxy-3-phenylpropanimidamide
CID 76949089
3-(2,5-difluorophenyl)sulfanyl-N'-hydroxy-3-phenylpropanimidamide
CID 76949102

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride?
The IUPAC name of 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride (CID 22758893) is 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride.
What is the SMILES notation for 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride?
The canonical SMILES for 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride is Cl.N/C(CCSC(c1ccccc1)c1ccccc1)=N\O.
What is the InChIKey of 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride?
The InChIKey is REVBJDCYQKYIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS.ClH/c17-15(18-19)11-12-20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,16,19H,11-12H2,(H2,17,18);1H.
What are the key properties of 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride?
3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride has a molecular weight of 322.86 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylsulfanyl-N'-hydroxypropanimidamide;hydrochloride is sourced from PubChem (CID 22758893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).