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

C18H22N2S2 — CID 90644566

IUPACN'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide
SMILESCc1ccc(/N=C(\N)c2cccs2)cc1CSC1CCCC1
InChIInChI=1S/C18H22N2S2/c1-13-8-9-15(20-18(19)17-7-4-10-21-17)11-14(13)12-22-16-5-2-3-6-16/h4,7-11,16H,2-3,5-6,12H2,1H3,(H2,19,20)
InChIKeyPLOKDSGGBORVEF-UHFFFAOYSA-N
MW330.52 g/mol
LogP5.27
Rot. Bonds5

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

N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide (PubChem CID 90644566) has the molecular formula C18H22N2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide
PubChem CID90644566
Molecular FormulaC18H22N2S2
Molecular Weight330.52 g/mol
Exact Mass330.12
IUPAC NameN'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide
SMILESCc1ccc(/N=C(\N)c2cccs2)cc1CSC1CCCC1
InChIInChI=1S/C18H22N2S2/c1-13-8-9-15(20-18(19)17-7-4-10-21-17)11-14(13)12-22-16-5-2-3-6-16/h4,7-11,16H,2-3,5-6,12H2,1H3,(H2,19,20)
InChIKeyPLOKDSGGBORVEF-UHFFFAOYSA-N
XLogP5.27
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 55.27
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-methylphenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide (CID 90644566) is N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide is Cc1ccc(/N=C(\N)c2cccs2)cc1CSC1CCCC1.
What is the InChIKey of N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide?
The InChIKey is PLOKDSGGBORVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S2/c1-13-8-9-15(20-18(19)17-7-4-10-21-17)11-14(13)12-22-16-5-2-3-6-16/h4,7-11,16H,2-3,5-6,12H2,1H3,(H2,19,20).
What are the key properties of N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide?
N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide has a molecular weight of 330.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(cyclopentylsulfanylmethyl)-4-methylphenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 90644566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).