3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide

C18H20N2OS2 — CID 9042639

IUPAC3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
SMILESCC(C)(C)c1ccc(SCCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H20N2OS2/c1-18(2,3)14-4-6-15(7-5-14)22-11-9-16(21)20-17-13(12-19)8-10-23-17/h4-8,10H,9,11H2,1-3H3,(H,20,21)
InChIKeyAHXOJEAWKSEIPJ-UHFFFAOYSA-N
MW344.51 g/mol
LogP5.04
Rot. Bonds5

About 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide

3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide (PubChem CID 9042639) has the molecular formula C18H20N2OS2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
PubChem CID9042639
Molecular FormulaC18H20N2OS2
Molecular Weight344.51 g/mol
Exact Mass344.10
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
SMILESCC(C)(C)c1ccc(SCCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H20N2OS2/c1-18(2,3)14-4-6-15(7-5-14)22-11-9-16(21)20-17-13(12-19)8-10-23-17/h4-8,10H,9,11H2,1-3H3,(H,20,21)
InChIKeyAHXOJEAWKSEIPJ-UHFFFAOYSA-N
XLogP5.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 8544238
N-(3-cyanothiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907694
N-(3-cyanothiophen-2-yl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8759941
3-(2-amino-2-methylpropyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 66220996
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 115279669
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 7814117
2-bromo-N-(3-cyanothiophen-2-yl)-2-methylpropanamide
CID 114327374
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263781
(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium
CID 9040917

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide (CID 9042639) is 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide is CC(C)(C)c1ccc(SCCC(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide?
The InChIKey is AHXOJEAWKSEIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-18(2,3)14-4-6-15(7-5-14)22-11-9-16(21)20-17-13(12-19)8-10-23-17/h4-8,10H,9,11H2,1-3H3,(H,20,21).
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide?
3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide has a molecular weight of 344.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide is sourced from PubChem (CID 9042639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).