2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C19H21N3S — CID 704080

IUPAC2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCCc2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H21N3S/c1-13-21-18(20-12-11-14-7-3-2-4-8-14)17-15-9-5-6-10-16(15)23-19(17)22-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,20,21,22)
InChIKeyVCXRIEYBPIBKMB-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.53
Rot. Bonds4

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

2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 704080) has the molecular formula C19H21N3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID704080
Molecular FormulaC19H21N3S
Molecular Weight323.46 g/mol
Exact Mass323.15
IUPAC Name2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCCc2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H21N3S/c1-13-21-18(20-12-11-14-7-3-2-4-8-14)17-15-9-5-6-10-16(15)23-19(17)22-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,20,21,22)
InChIKeyVCXRIEYBPIBKMB-UHFFFAOYSA-N
XLogP4.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 704080) is 2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1nc(NCCc2ccccc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VCXRIEYBPIBKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-13-21-18(20-12-11-14-7-3-2-4-8-14)17-15-9-5-6-10-16(15)23-19(17)22-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,20,21,22).
What are the key properties of 2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 323.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 704080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).