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

C23H20FN3S — CID 91965755

IUPAC2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(Nc2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C23H20FN3S/c24-16-9-6-10-17(14-16)25-22-21-18-11-4-5-12-19(18)28-23(21)27-20(26-22)13-15-7-2-1-3-8-15/h1-3,6-10,14H,4-5,11-13H2,(H,25,26,27)
InChIKeyZUBREWPHQKDVAK-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.04
Rot. Bonds4

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

2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 91965755) has the molecular formula C23H20FN3S and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID91965755
Molecular FormulaC23H20FN3S
Molecular Weight389.50 g/mol
Exact Mass389.14
IUPAC Name2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESFc1cccc(Nc2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C23H20FN3S/c24-16-9-6-10-17(14-16)25-22-21-18-11-4-5-12-19(18)28-23(21)27-20(26-22)13-15-7-2-1-3-8-15/h1-3,6-10,14H,4-5,11-13H2,(H,25,26,27)
InChIKeyZUBREWPHQKDVAK-UHFFFAOYSA-N
XLogP6.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 91965762
1-N-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 91965766
2-benzyl-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965764
10-benzyl-N-(2,4-dichlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965898
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylphenol
CID 91965912
10-benzyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965930
methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 5048252
2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 3757037
10-benzyl-N-[(2-chlorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965954
10-benzyl-N-(3-ethoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965937
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid
CID 91966024
3-[(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
CID 93214043

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 91965755) is 2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Fc1cccc(Nc2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZUBREWPHQKDVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3S/c24-16-9-6-10-17(14-16)25-22-21-18-11-4-5-12-19(18)28-23(21)27-20(26-22)13-15-7-2-1-3-8-15/h1-3,6-10,14H,4-5,11-13H2,(H,25,26,27).
What are the key properties of 2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 389.50 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91965755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).