2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide

C13H18N2S — CID 65494236

IUPAC2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CSc2cccc(C)c2)CC1
InChIInChI=1S/C13H18N2S/c1-10-3-2-4-11(7-10)16-9-13(5-6-13)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H3,14,15)
InChIKeyQKHDAFGYHLQRQG-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.19
Rot. Bonds5

About 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide

2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide (PubChem CID 65494236) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
PubChem CID65494236
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CSc2cccc(C)c2)CC1
InChIInChI=1S/C13H18N2S/c1-10-3-2-4-11(7-10)16-9-13(5-6-13)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H3,14,15)
InChIKeyQKHDAFGYHLQRQG-UHFFFAOYSA-N
XLogP3.19
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.19
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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Related Compounds

N'-hydroxy-2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
CID 77070796
2-[1-[(4-fluorophenyl)sulfanylmethyl]cyclopropyl]ethanimidamide
CID 65492573
3-(3-methylphenyl)sulfanylpropanimidamide
CID 61243250
2-[1-(ethylsulfanylmethyl)cyclopropyl]ethanimidamide
CID 65494849
2-[1-[(3-chlorophenyl)sulfanylmethyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071053
ethyl 4-hydroxy-4-[(3-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106498084
2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65496783
N,N-diethyl-2-(3-methylphenyl)sulfanylethanimidamide
CID 66087420
2-[1-(aminomethyl)cyclopropyl]ethanimidamide
CID 164644290
2-[1-[[(4-fluorophenyl)methyl-methylamino]methyl]cyclopropyl]ethanimidamide
CID 65495003
(3-methylphenyl)sulfanyl propanimidothioate
CID 87552380
2-amino-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64819222

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide (CID 65494236) is 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(CSc2cccc(C)c2)CC1.
What is the InChIKey of 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide?
The InChIKey is QKHDAFGYHLQRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-10-3-2-4-11(7-10)16-9-13(5-6-13)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H3,14,15).
What are the key properties of 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide?
2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide has a molecular weight of 234.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)sulfanylmethyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 65494236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).