2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide

C16H15N3S3 — CID 39159407

IUPAC2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide
SMILESCc1ccc(-c2csc3nc(C)nc(SCC(N)=S)c23)cc1
InChIInChI=1S/C16H15N3S3/c1-9-3-5-11(6-4-9)12-7-21-15-14(12)16(19-10(2)18-15)22-8-13(17)20/h3-7H,8H2,1-2H3,(H2,17,20)
InChIKeyYZZAARZNSSTIGK-UHFFFAOYSA-N
MW345.52 g/mol
LogP4.35
Rot. Bonds4

About 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide

2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide (PubChem CID 39159407) has the molecular formula C16H15N3S3 and a molecular weight of 345.52 g/mol. Its IUPAC name is 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide.

Molecular Properties

Compound Name2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide
PubChem CID39159407
Molecular FormulaC16H15N3S3
Molecular Weight345.52 g/mol
Exact Mass345.04
IUPAC Name2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide
SMILESCc1ccc(-c2csc3nc(C)nc(SCC(N)=S)c23)cc1
InChIInChI=1S/C16H15N3S3/c1-9-3-5-11(6-4-9)12-7-21-15-14(12)16(19-10(2)18-15)22-8-13(17)20/h3-7H,8H2,1-2H3,(H2,17,20)
InChIKeyYZZAARZNSSTIGK-UHFFFAOYSA-N
XLogP4.35
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
2-[2-hydroxyethyl-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 28848888
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
2-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
CID 83814254
2-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetonitrile
CID 83814255
N-(3-methylbutan-2-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 112785054
2-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
CID 39158780
5-(4-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 2214638
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-morpholin-4-ylethanone
CID 1191732
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
2-[2-hydroxyethyl-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 28848884
2-amino-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 82055587

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide?
The IUPAC name of 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide (CID 39159407) is 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide.
What is the SMILES notation for 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide?
The canonical SMILES for 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide is Cc1ccc(-c2csc3nc(C)nc(SCC(N)=S)c23)cc1.
What is the InChIKey of 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide?
The InChIKey is YZZAARZNSSTIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S3/c1-9-3-5-11(6-4-9)12-7-21-15-14(12)16(19-10(2)18-15)22-8-13(17)20/h3-7H,8H2,1-2H3,(H2,17,20).
What are the key properties of 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide?
2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide has a molecular weight of 345.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanethioamide is sourced from PubChem (CID 39159407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).