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

C21H27N3S — CID 3815034

IUPACN-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCc2sc3ncnc(NC45CC6CC(CC(C6)C4)C5)c3c2C1
InChIInChI=1S/C21H27N3S/c1-12-2-3-17-16(4-12)18-19(22-11-23-20(18)25-17)24-21-8-13-5-14(9-21)7-15(6-13)10-21/h11-15H,2-10H2,1H3,(H,22,23,24)
InChIKeyXAXJSHQEIBEZNM-UHFFFAOYSA-N
MW353.54 g/mol
LogP5.20
Rot. Bonds2

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

N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 3815034) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID3815034
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC NameN-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCc2sc3ncnc(NC45CC6CC(CC(C6)C4)C5)c3c2C1
InChIInChI=1S/C21H27N3S/c1-12-2-3-17-16(4-12)18-19(22-11-23-20(18)25-17)24-21-8-13-5-14(9-21)7-15(6-13)10-21/h11-15H,2-10H2,1H3,(H,22,23,24)
InChIKeyXAXJSHQEIBEZNM-UHFFFAOYSA-N
XLogP5.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
4-N,4-N-dimethyl-1-N-[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 703082
N',N'-diethyl-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 929580
diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
CID 7464299
methyl 2-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 3507517
N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44636201
(7S)-7-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9251872
6-methyl-N-quinolin-6-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3734031
N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635802
(7R)-N-(1-ethylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 8566008
N',N'-dimethyl-N-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 9280709
(6S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1324677

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 3815034) is N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC1CCc2sc3ncnc(NC45CC6CC(CC(C6)C4)C5)c3c2C1.
What is the InChIKey of N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XAXJSHQEIBEZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-12-2-3-17-16(4-12)18-19(22-11-23-20(18)25-17)24-21-8-13-5-14(9-21)7-15(6-13)10-21/h11-15H,2-10H2,1H3,(H,22,23,24).
What are the key properties of N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 353.54 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 3815034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).