2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C14H17N3O2S2 — CID 115282399

IUPAC2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(C2CCS(=O)(=O)C2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H17N3O2S2/c15-12-11-9-3-1-2-4-10(9)20-14(11)17-13(16-12)8-5-6-21(18,19)7-8/h8H,1-7H2,(H2,15,16,17)
InChIKeyNCLIXVDPWWFJOF-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.05
Rot. Bonds1

About 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 115282399) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID115282399
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(C2CCS(=O)(=O)C2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H17N3O2S2/c15-12-11-9-3-1-2-4-10(9)20-14(11)17-13(16-12)8-5-6-21(18,19)7-8/h8H,1-7H2,(H2,15,16,17)
InChIKeyNCLIXVDPWWFJOF-UHFFFAOYSA-N
XLogP2.05
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
[10-(1,1-dioxothiolan-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 115337314
(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 25476414
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197
(2-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 62251771
10-(5,6-dimethyl-1,4-dithian-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 103346566
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
(10-cyclopropyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62252703
2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 146048129
(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51429859
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 65334670

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 115282399) is 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Nc1nc(C2CCS(=O)(=O)C2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NCLIXVDPWWFJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c15-12-11-9-3-1-2-4-10(9)20-14(11)17-13(16-12)8-5-6-21(18,19)7-8/h8H,1-7H2,(H2,15,16,17).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 323.44 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 115282399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).