3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine

C14H20ClN3S — CID 103595121

IUPAC3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine
SMILESCN1CCSCC1c1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C14H20ClN3S/c1-18-7-8-19-9-12(18)14-16-11-6-4-2-3-5-10(11)13(15)17-14/h12H,2-9H2,1H3
InChIKeyMKUQQORVGMWUNP-UHFFFAOYSA-N
MW297.86 g/mol
LogP3.12
Rot. Bonds1

About 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine

3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine (PubChem CID 103595121) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine.

Molecular Properties

Compound Name3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine
PubChem CID103595121
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine
SMILESCN1CCSCC1c1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C14H20ClN3S/c1-18-7-8-19-9-12(18)14-16-11-6-4-2-3-5-10(11)13(15)17-14/h12H,2-9H2,1H3
InChIKeyMKUQQORVGMWUNP-UHFFFAOYSA-N
XLogP3.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine?
The IUPAC name of 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine (CID 103595121) is 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine.
What is the SMILES notation for 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine?
The canonical SMILES for 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine is CN1CCSCC1c1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine?
The InChIKey is MKUQQORVGMWUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-18-7-8-19-9-12(18)14-16-11-6-4-2-3-5-10(11)13(15)17-14/h12H,2-9H2,1H3.
What are the key properties of 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine?
3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine has a molecular weight of 297.86 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-4-methylthiomorpholine is sourced from PubChem (CID 103595121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).