2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C16H22N4S — CID 3207225

IUPAC2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCNCC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C16H22N4S/c1-10-3-4-12-13(9-10)21-16-14(12)15(18-11(2)19-16)20-7-5-17-6-8-20/h10,17H,3-9H2,1-2H3
InChIKeySVALUENWPLKUMZ-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.53
Rot. Bonds1

About 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 3207225) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID3207225
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCNCC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C16H22N4S/c1-10-3-4-12-13(9-10)21-16-14(12)15(18-11(2)19-16)20-7-5-17-6-8-20/h10,17H,3-9H2,1-2H3
InChIKeySVALUENWPLKUMZ-UHFFFAOYSA-N
XLogP2.53
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 3207225) is 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(N2CCNCC2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is SVALUENWPLKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-10-3-4-12-13(9-10)21-16-14(12)15(18-11(2)19-16)20-7-5-17-6-8-20/h10,17H,3-9H2,1-2H3.
What are the key properties of 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 302.45 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 3207225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).