1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine

C18H22N4S — CID 73053607

IUPAC1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1
InChIInChI=1S/C18H22N4S/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h3-6,11-13H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyCTQOHWQVVRHQMR-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.13
Rot. Bonds3

About 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 73053607) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID73053607
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1
InChIInChI=1S/C18H22N4S/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h3-6,11-13H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyCTQOHWQVVRHQMR-UHFFFAOYSA-N
XLogP4.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine 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 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 73053607) is 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1.
What is the InChIKey of 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is CTQOHWQVVRHQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h3-6,11-13H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 326.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 73053607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).