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

C18H21BrN2OS2 — CID 90644576

IUPAC4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide
SMILESCOc1ccc(/N=C(\N)c2cc(Br)cs2)cc1CSC1CCCC1
InChIInChI=1S/C18H21BrN2OS2/c1-22-16-7-6-14(21-18(20)17-9-13(19)11-24-17)8-12(16)10-23-15-4-2-3-5-15/h6-9,11,15H,2-5,10H2,1H3,(H2,20,21)
InChIKeyUMDVDYKENSOGGC-UHFFFAOYSA-N
MW425.42 g/mol
LogP5.73
Rot. Bonds6

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

4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide (PubChem CID 90644576) has the molecular formula C18H21BrN2OS2 and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide
PubChem CID90644576
Molecular FormulaC18H21BrN2OS2
Molecular Weight425.42 g/mol
Exact Mass424.03
IUPAC Name4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide
SMILESCOc1ccc(/N=C(\N)c2cc(Br)cs2)cc1CSC1CCCC1
InChIInChI=1S/C18H21BrN2OS2/c1-22-16-7-6-14(21-18(20)17-9-13(19)11-24-17)8-12(16)10-23-15-4-2-3-5-15/h6-9,11,15H,2-5,10H2,1H3,(H2,20,21)
InChIKeyUMDVDYKENSOGGC-UHFFFAOYSA-N
XLogP5.73
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.73
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 4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide?
The IUPAC name of 4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide (CID 90644576) is 4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide.
What is the SMILES notation for 4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide?
The canonical SMILES for 4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide is COc1ccc(/N=C(\N)c2cc(Br)cs2)cc1CSC1CCCC1.
What is the InChIKey of 4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide?
The InChIKey is UMDVDYKENSOGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2OS2/c1-22-16-7-6-14(21-18(20)17-9-13(19)11-24-17)8-12(16)10-23-15-4-2-3-5-15/h6-9,11,15H,2-5,10H2,1H3,(H2,20,21).
What are the key properties of 4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide?
4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide has a molecular weight of 425.42 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 90644576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).