N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide

C12H14N2OS3 — CID 107025593

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide
SMILESCc1nc(C)c(C(C)NC(=O)c2cc(S)cs2)s1
InChIInChI=1S/C12H14N2OS3/c1-6-11(18-8(3)13-6)7(2)14-12(15)10-4-9(16)5-17-10/h4-5,7,16H,1-3H3,(H,14,15)
InChIKeyGGDBNPATLOLAFJ-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.60
Rot. Bonds3

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide (PubChem CID 107025593) has the molecular formula C12H14N2OS3 and a molecular weight of 298.46 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide
PubChem CID107025593
Molecular FormulaC12H14N2OS3
Molecular Weight298.46 g/mol
Exact Mass298.03
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide
SMILESCc1nc(C)c(C(C)NC(=O)c2cc(S)cs2)s1
InChIInChI=1S/C12H14N2OS3/c1-6-11(18-8(3)13-6)7(2)14-12(15)10-4-9(16)5-17-10/h4-5,7,16H,1-3H3,(H,14,15)
InChIKeyGGDBNPATLOLAFJ-UHFFFAOYSA-N
XLogP3.60
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide (CID 107025593) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide is Cc1nc(C)c(C(C)NC(=O)c2cc(S)cs2)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide?
The InChIKey is GGDBNPATLOLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS3/c1-6-11(18-8(3)13-6)7(2)14-12(15)10-4-9(16)5-17-10/h4-5,7,16H,1-3H3,(H,14,15).
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide has a molecular weight of 298.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 107025593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).