N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide

C18H22N2OS2 — CID 90644573

IUPACN'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide
SMILESCOc1ccc(/N=C(\N)c2cccs2)cc1CSC1CCCC1
InChIInChI=1S/C18H22N2OS2/c1-21-16-9-8-14(20-18(19)17-7-4-10-22-17)11-13(16)12-23-15-5-2-3-6-15/h4,7-11,15H,2-3,5-6,12H2,1H3,(H2,19,20)
InChIKeyLCAOFTNPSRQAMH-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.97
Rot. Bonds6

About N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide

N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide (PubChem CID 90644573) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide
PubChem CID90644573
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC NameN'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide
SMILESCOc1ccc(/N=C(\N)c2cccs2)cc1CSC1CCCC1
InChIInChI=1S/C18H22N2OS2/c1-21-16-9-8-14(20-18(19)17-7-4-10-22-17)11-13(16)12-23-15-5-2-3-6-15/h4,7-11,15H,2-3,5-6,12H2,1H3,(H2,19,20)
InChIKeyLCAOFTNPSRQAMH-UHFFFAOYSA-N
XLogP4.97
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide (CID 90644573) is N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide is COc1ccc(/N=C(\N)c2cccs2)cc1CSC1CCCC1.
What is the InChIKey of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide?
The InChIKey is LCAOFTNPSRQAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-21-16-9-8-14(20-18(19)17-7-4-10-22-17)11-13(16)12-23-15-5-2-3-6-15/h4,7-11,15H,2-3,5-6,12H2,1H3,(H2,19,20).
What are the key properties of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide?
N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide has a molecular weight of 346.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 90644573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).