2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride

C12H19ClN2S — CID 21494985

IUPAC2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H18N2S.ClH/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14;/h4-7H,8H2,1-3H3,(H3,13,14);1H
InChIKeyRHFJUTDWQJIALL-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.43
Rot. Bonds3

About 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride

2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride (PubChem CID 21494985) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride
PubChem CID21494985
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H18N2S.ClH/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14;/h4-7H,8H2,1-3H3,(H3,13,14);1H
InChIKeyRHFJUTDWQJIALL-UHFFFAOYSA-N
XLogP3.43
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride (CID 21494985) is 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride is Cl.[H]/N=C(\N)CSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride?
The InChIKey is RHFJUTDWQJIALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S.ClH/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14;/h4-7H,8H2,1-3H3,(H3,13,14);1H.
What are the key properties of 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride?
2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride has a molecular weight of 258.82 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanylethanimidamide;hydrochloride is sourced from PubChem (CID 21494985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).