3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H19N3OS2 — CID 62978175

IUPAC3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(CCN(C)C3CC3)c(=O)c2c1C
InChIInChI=1S/C14H19N3OS2/c1-8-9(2)20-12-11(8)13(18)17(14(19)15-12)7-6-16(3)10-4-5-10/h10H,4-7H2,1-3H3,(H,15,19)
InChIKeyNLIASRDEFVKUTC-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.83
Rot. Bonds4

About 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 62978175) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID62978175
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(CCN(C)C3CC3)c(=O)c2c1C
InChIInChI=1S/C14H19N3OS2/c1-8-9(2)20-12-11(8)13(18)17(14(19)15-12)7-6-16(3)10-4-5-10/h10H,4-7H2,1-3H3,(H,15,19)
InChIKeyNLIASRDEFVKUTC-UHFFFAOYSA-N
XLogP2.83
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.83
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

5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62058529
3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 64598410
3-(2,2-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 103462943
5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 55172049
5,6-dimethyl-3-(2-pyridin-3-ylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60913613
5,6-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106036394
5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one
CID 63825516
5,6-dimethyl-3-(pyridazin-3-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106896934
5,6-dimethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 64669805
N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 3415174
3-[2-[cyclopropyl(methyl)amino]ethyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138518
5,6-dimethyl-3-(piperidin-4-ylmethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342103

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 62978175) is 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(CCN(C)C3CC3)c(=O)c2c1C.
What is the InChIKey of 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NLIASRDEFVKUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-8-9(2)20-12-11(8)13(18)17(14(19)15-12)7-6-16(3)10-4-5-10/h10H,4-7H2,1-3H3,(H,15,19).
What are the key properties of 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 309.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 62978175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).