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

C17H19ClN2S2 — CID 90644568

IUPACN'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(Cl)c(CSC2CCCC2)c1)c1cccs1
InChIInChI=1S/C17H19ClN2S2/c18-15-8-7-13(20-17(19)16-6-3-9-21-16)10-12(15)11-22-14-4-1-2-5-14/h3,6-10,14H,1-2,4-5,11H2,(H2,19,20)
InChIKeyDSJGZGZLLJYVLQ-UHFFFAOYSA-N
MW350.94 g/mol
LogP5.61
Rot. Bonds5

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

N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide (PubChem CID 90644568) has the molecular formula C17H19ClN2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide
PubChem CID90644568
Molecular FormulaC17H19ClN2S2
Molecular Weight350.94 g/mol
Exact Mass350.07
IUPAC NameN'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(Cl)c(CSC2CCCC2)c1)c1cccs1
InChIInChI=1S/C17H19ClN2S2/c18-15-8-7-13(20-17(19)16-6-3-9-21-16)10-12(15)11-22-14-4-1-2-5-14/h3,6-10,14H,1-2,4-5,11H2,(H2,19,20)
InChIKeyDSJGZGZLLJYVLQ-UHFFFAOYSA-N
XLogP5.61
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.94
LogP ≤ 55.61
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'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide (CID 90644568) is N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide is N/C(=N\c1ccc(Cl)c(CSC2CCCC2)c1)c1cccs1.
What is the InChIKey of N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide?
The InChIKey is DSJGZGZLLJYVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S2/c18-15-8-7-13(20-17(19)16-6-3-9-21-16)10-12(15)11-22-14-4-1-2-5-14/h3,6-10,14H,1-2,4-5,11H2,(H2,19,20).
What are the key properties of N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide?
N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide has a molecular weight of 350.94 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-chloro-3-(cyclopentylsulfanylmethyl)phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 90644568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).