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

C17H15F2N3S — CID 5066401

IUPACN-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(Nc2ccc(F)cc2F)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H15F2N3S/c1-9-20-16(22-13-7-6-10(18)8-12(13)19)15-11-4-2-3-5-14(11)23-17(15)21-9/h6-8H,2-5H2,1H3,(H,20,21,22)
InChIKeyRQAICQBAUWQZDB-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.90
Rot. Bonds2

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

N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 5066401) has the molecular formula C17H15F2N3S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID5066401
Molecular FormulaC17H15F2N3S
Molecular Weight331.39 g/mol
Exact Mass331.10
IUPAC NameN-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(Nc2ccc(F)cc2F)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H15F2N3S/c1-9-20-16(22-13-7-6-10(18)8-12(13)19)15-11-4-2-3-5-14(11)23-17(15)21-9/h6-8H,2-5H2,1H3,(H,20,21,22)
InChIKeyRQAICQBAUWQZDB-UHFFFAOYSA-N
XLogP4.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(3-fluoro-4-methylphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4083586
4-N,4-N-diethyl-2-methyl-1-N-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzene-1,4-diamine
CID 23850502
(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 16656117
4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]benzonitrile
CID 4137430
N-(2,4-difluorophenyl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4121399
4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol
CID 82065936
2-methyl-N-(4-phenoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4110905
(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 789820
2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 28853968
N-(2-chloro-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2456188
5-chloro-N-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 82066158
N-(3-chloro-4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35478031

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 5066401) is N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1nc(Nc2ccc(F)cc2F)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RQAICQBAUWQZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3S/c1-9-20-16(22-13-7-6-10(18)8-12(13)19)15-11-4-2-3-5-14(11)23-17(15)21-9/h6-8H,2-5H2,1H3,(H,20,21,22).
What are the key properties of N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 331.39 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 5066401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).