2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H27N3S — CID 42803144

IUPAC2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCN(CC)c1nc(Cc2ccccc2)nc2sc3c(c12)CCC(C)C3
InChIInChI=1S/C22H27N3S/c1-4-25(5-2)21-20-17-12-11-15(3)13-18(17)26-22(20)24-19(23-21)14-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyNFKFRDADOGTNSA-UHFFFAOYSA-N
MW365.55 g/mol
LogP5.25
Rot. Bonds5

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

2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 42803144) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID42803144
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCN(CC)c1nc(Cc2ccccc2)nc2sc3c(c12)CCC(C)C3
InChIInChI=1S/C22H27N3S/c1-4-25(5-2)21-20-17-12-11-15(3)13-18(17)26-22(20)24-19(23-21)14-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyNFKFRDADOGTNSA-UHFFFAOYSA-N
XLogP5.25
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

10-benzyl-N,N-diethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965977
5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 42803178
(7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122836
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol
CID 82022314
2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 58727559
2-benzyl-N,N-diethyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965023
4-(2-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42799922
4-(2-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 42799916
3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029631
2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46151000
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55458900
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 42803144) is 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCN(CC)c1nc(Cc2ccccc2)nc2sc3c(c12)CCC(C)C3.
What is the InChIKey of 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NFKFRDADOGTNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c1-4-25(5-2)21-20-17-12-11-15(3)13-18(17)26-22(20)24-19(23-21)14-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3.
What are the key properties of 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 365.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 42803144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).