N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide

C16H14N4OS2 — CID 169152096

IUPACN-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide
SMILESCSNc1cccc(NC(=O)c2cc(-c3cncnc3)cs2)c1
InChIInChI=1S/C16H14N4OS2/c1-22-20-14-4-2-3-13(6-14)19-16(21)15-5-11(9-23-15)12-7-17-10-18-8-12/h2-10,20H,1H3,(H,19,21)
InChIKeyDZCFGGKRZSYUBZ-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.15
Rot. Bonds5

About N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide

N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide (PubChem CID 169152096) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide
PubChem CID169152096
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC NameN-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide
SMILESCSNc1cccc(NC(=O)c2cc(-c3cncnc3)cs2)c1
InChIInChI=1S/C16H14N4OS2/c1-22-20-14-4-2-3-13(6-14)19-16(21)15-5-11(9-23-15)12-7-17-10-18-8-12/h2-10,20H,1H3,(H,19,21)
InChIKeyDZCFGGKRZSYUBZ-UHFFFAOYSA-N
XLogP4.15
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide?
The IUPAC name of N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide (CID 169152096) is N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide is CSNc1cccc(NC(=O)c2cc(-c3cncnc3)cs2)c1.
What is the InChIKey of N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide?
The InChIKey is DZCFGGKRZSYUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS2/c1-22-20-14-4-2-3-13(6-14)19-16(21)15-5-11(9-23-15)12-7-17-10-18-8-12/h2-10,20H,1H3,(H,19,21).
What are the key properties of N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide?
N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide is sourced from PubChem (CID 169152096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).