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

C20H26N2OS2 — CID 90644586

IUPACN-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide
SMILESC/N=C(\c1cccs1)N(C)c1ccc(OC)c(CSC2CCCC2)c1
InChIInChI=1S/C20H26N2OS2/c1-21-20(19-9-6-12-24-19)22(2)16-10-11-18(23-3)15(13-16)14-25-17-7-4-5-8-17/h6,9-13,17H,4-5,7-8,14H2,1-3H3/b21-20+
InChIKeyHWRYSNUSIZFAMD-QZQOTICOSA-N
MW374.58 g/mol
LogP5.45
Rot. Bonds6

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

N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide (PubChem CID 90644586) has the molecular formula C20H26N2OS2 and a molecular weight of 374.58 g/mol. Its IUPAC name is N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide.

Molecular Properties

Compound NameN-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide
PubChem CID90644586
Molecular FormulaC20H26N2OS2
Molecular Weight374.58 g/mol
Exact Mass374.15
IUPAC NameN-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide
SMILESC/N=C(\c1cccs1)N(C)c1ccc(OC)c(CSC2CCCC2)c1
InChIInChI=1S/C20H26N2OS2/c1-21-20(19-9-6-12-24-19)22(2)16-10-11-18(23-3)15(13-16)14-25-17-7-4-5-8-17/h6,9-13,17H,4-5,7-8,14H2,1-3H3/b21-20+
InChIKeyHWRYSNUSIZFAMD-QZQOTICOSA-N
XLogP5.45
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
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]-N,N'-dimethylthiophene-2-carboximidamide?
The IUPAC name of N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide (CID 90644586) is N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide.
What is the SMILES notation for N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide?
The canonical SMILES for N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide is C/N=C(\c1cccs1)N(C)c1ccc(OC)c(CSC2CCCC2)c1.
What is the InChIKey of N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide?
The InChIKey is HWRYSNUSIZFAMD-QZQOTICOSA-N. The full InChI is InChI=1S/C20H26N2OS2/c1-21-20(19-9-6-12-24-19)22(2)16-10-11-18(23-3)15(13-16)14-25-17-7-4-5-8-17/h6,9-13,17H,4-5,7-8,14H2,1-3H3/b21-20+.
What are the key properties of N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide?
N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide has a molecular weight of 374.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]-N,N'-dimethylthiophene-2-carboximidamide is sourced from PubChem (CID 90644586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).