(6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate

C12H13N3S3 — CID 133407460

IUPAC(6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate
SMILESCc1cc2c(SC(=S)N3CCCC3)ncnc2s1
InChIInChI=1S/C12H13N3S3/c1-8-6-9-10(17-8)13-7-14-11(9)18-12(16)15-4-2-3-5-15/h6-7H,2-5H2,1H3
InChIKeyNGLHIJKLCXULMW-UHFFFAOYSA-N
MW295.46 g/mol
LogP3.47
Rot. Bonds1

About (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate

(6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate (PubChem CID 133407460) has the molecular formula C12H13N3S3 and a molecular weight of 295.46 g/mol. Its IUPAC name is (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate
PubChem CID133407460
Molecular FormulaC12H13N3S3
Molecular Weight295.46 g/mol
Exact Mass295.03
IUPAC Name(6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate
SMILESCc1cc2c(SC(=S)N3CCCC3)ncnc2s1
InChIInChI=1S/C12H13N3S3/c1-8-6-9-10(17-8)13-7-14-11(9)18-12(16)15-4-2-3-5-15/h6-7H,2-5H2,1H3
InChIKeyNGLHIJKLCXULMW-UHFFFAOYSA-N
XLogP3.47
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperazin-1-ylethanone
CID 39163135
6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 2229510
6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
CID 133408236
N-cyclopentyl-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6457426
cyclohexyl-[4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 133409423
6-methyl-4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
CID 133408657
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 6458768
1-[2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 82033801
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 16627264
6-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 3235618
1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 63616717
[6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate
CID 10193507

Frequently Asked Questions

What is the IUPAC name of (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate?
The IUPAC name of (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate (CID 133407460) is (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate.
What is the SMILES notation for (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate?
The canonical SMILES for (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate is Cc1cc2c(SC(=S)N3CCCC3)ncnc2s1.
What is the InChIKey of (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate?
The InChIKey is NGLHIJKLCXULMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S3/c1-8-6-9-10(17-8)13-7-14-11(9)18-12(16)15-4-2-3-5-15/h6-7H,2-5H2,1H3.
What are the key properties of (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate?
(6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate has a molecular weight of 295.46 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylthieno[2,3-d]pyrimidin-4-yl) pyrrolidine-1-carbodithioate is sourced from PubChem (CID 133407460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).