3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine

C18H18N2S — CID 744146

IUPAC3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine
SMILESCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3
InChIInChI=1S/C18H18N2S/c1-11-16(19)15-13-9-5-6-10-14(13)21-18(15)20-17(11)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H2,19,20)
InChIKeyJIFKVRPMGDWZAD-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.73
Rot. Bonds1

About 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine

3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine (PubChem CID 744146) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine
PubChem CID744146
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine
SMILESCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3
InChIInChI=1S/C18H18N2S/c1-11-16(19)15-13-9-5-6-10-14(13)21-18(15)20-17(11)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H2,19,20)
InChIKeyJIFKVRPMGDWZAD-UHFFFAOYSA-N
XLogP4.73
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine?
The IUPAC name of 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine (CID 744146) is 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine is Cc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3.
What is the InChIKey of 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine?
The InChIKey is JIFKVRPMGDWZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-11-16(19)15-13-9-5-6-10-14(13)21-18(15)20-17(11)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H2,19,20).
What are the key properties of 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine?
3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine has a molecular weight of 294.42 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 744146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).