2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide

C14H21N3OS — CID 166072653

IUPAC2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide
SMILES[H]/N=C(\N)C/N=C(\C)c1ccc(S(=O)CC(C)C)cc1
InChIInChI=1S/C14H21N3OS/c1-10(2)9-19(18)13-6-4-12(5-7-13)11(3)17-8-14(15)16/h4-7,10H,8-9H2,1-3H3,(H3,15,16)/b17-11+
InChIKeyAHBKUIOAAOLRBH-GZTJUZNOSA-N
MW279.41 g/mol
LogP2.20
Rot. Bonds6

About 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide

2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide (PubChem CID 166072653) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide.

Molecular Properties

Compound Name2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide
PubChem CID166072653
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide
SMILES[H]/N=C(\N)C/N=C(\C)c1ccc(S(=O)CC(C)C)cc1
InChIInChI=1S/C14H21N3OS/c1-10(2)9-19(18)13-6-4-12(5-7-13)11(3)17-8-14(15)16/h4-7,10H,8-9H2,1-3H3,(H3,15,16)/b17-11+
InChIKeyAHBKUIOAAOLRBH-GZTJUZNOSA-N
XLogP2.20
TPSA79.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.20
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'}

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Related Compounds

2-[1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]ethanimidamide;dihydrochloride
CID 172917804
4-(2-methylpropylsulfinyl)phenol
CID 130057577
2-[4-(2-methylpropyl)phenyl]ethanimidamide
CID 58177919
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
4-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 55000060
2-[[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]ethanimidamide
CID 58307633
4-[ethyl(2-methylpropyl)amino]benzenecarboximidamide
CID 43273777
2-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenyl]ethanamine
CID 166731643
(2R)-1-(benzenesulfinyl)propan-2-ol
CID 101158828
4-(aminomethylsulfinyl)benzamide
CID 68799572
(2S)-1-[(S)-phenylsulfinyl]propan-2-ol
CID 11206200
2-[4-(2-amino-2-iminoethyl)phenyl]ethanimidamide
CID 3685928

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide?
The IUPAC name of 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide (CID 166072653) is 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide.
What is the SMILES notation for 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide?
The canonical SMILES for 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide is [H]/N=C(\N)C/N=C(\C)c1ccc(S(=O)CC(C)C)cc1.
What is the InChIKey of 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide?
The InChIKey is AHBKUIOAAOLRBH-GZTJUZNOSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10(2)9-19(18)13-6-4-12(5-7-13)11(3)17-8-14(15)16/h4-7,10H,8-9H2,1-3H3,(H3,15,16)/b17-11+.
What are the key properties of 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide?
2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide has a molecular weight of 279.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-methylpropylsulfinyl)phenyl]ethylideneamino]ethanimidamide is sourced from PubChem (CID 166072653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).