2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C12H16N4OS — CID 155810093

IUPAC2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESNCCNc1nc2c3c(sc2c(=O)[nH]1)CCCC3
InChIInChI=1S/C12H16N4OS/c13-5-6-14-12-15-9-7-3-1-2-4-8(7)18-10(9)11(17)16-12/h1-6,13H2,(H2,14,15,16,17)
InChIKeyGFDUNGKIBVIGJM-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.23
Rot. Bonds3

About 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 155810093) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID155810093
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESNCCNc1nc2c3c(sc2c(=O)[nH]1)CCCC3
InChIInChI=1S/C12H16N4OS/c13-5-6-14-12-15-9-7-3-1-2-4-8(7)18-10(9)11(17)16-12/h1-6,13H2,(H2,14,15,16,17)
InChIKeyGFDUNGKIBVIGJM-UHFFFAOYSA-N
XLogP1.23
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopentylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 155807006
2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779858
ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate
CID 21178212
2-(3-butoxypropylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779618
(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid
CID 43842663
N'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propane-1,3-diamine
CID 115019982
2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611942
N-(2-aminoethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 39162298
2-(3-ethoxypropylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136779964
2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid
CID 16640307
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407
2-[3-(diethylamino)propylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136779915

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 155810093) is 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is NCCNc1nc2c3c(sc2c(=O)[nH]1)CCCC3.
What is the InChIKey of 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is GFDUNGKIBVIGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c13-5-6-14-12-15-9-7-3-1-2-4-8(7)18-10(9)11(17)16-12/h1-6,13H2,(H2,14,15,16,17).
What are the key properties of 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 264.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155810093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).