N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide

C16H24N2OS — CID 90644580

IUPACN'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide
SMILESCC/C(N)=N\c1ccc(OC)c(CSC2CCCC2)c1
InChIInChI=1S/C16H24N2OS/c1-3-16(17)18-13-8-9-15(19-2)12(10-13)11-20-14-6-4-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H2,17,18)
InChIKeyMUILTTUKMMSJIM-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.27
Rot. Bonds6

About N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide

N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide (PubChem CID 90644580) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide.

Molecular Properties

Compound NameN'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide
PubChem CID90644580
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide
SMILESCC/C(N)=N\c1ccc(OC)c(CSC2CCCC2)c1
InChIInChI=1S/C16H24N2OS/c1-3-16(17)18-13-8-9-15(19-2)12(10-13)11-20-14-6-4-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H2,17,18)
InChIKeyMUILTTUKMMSJIM-UHFFFAOYSA-N
XLogP4.27
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide?
The IUPAC name of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide (CID 90644580) is N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide.
What is the SMILES notation for N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide?
The canonical SMILES for N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide is CC/C(N)=N\c1ccc(OC)c(CSC2CCCC2)c1.
What is the InChIKey of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide?
The InChIKey is MUILTTUKMMSJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-16(17)18-13-8-9-15(19-2)12(10-13)11-20-14-6-4-5-7-14/h8-10,14H,3-7,11H2,1-2H3,(H2,17,18).
What are the key properties of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide?
N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide has a molecular weight of 292.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]propanimidamide is sourced from PubChem (CID 90644580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).