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

C25H25N3S2 — CID 16639594

IUPACN-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCSc1nc(NCC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C25H25N3S2/c1-29-25-27-23(22-19-14-8-9-15-21(19)30-24(22)28-25)26-16-20(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,20H,8-9,14-16H2,1H3,(H,26,27,28)
InChIKeyQIIYOUHCLWZRGY-UHFFFAOYSA-N
MW431.63 g/mol
LogP6.54
Rot. Bonds6

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

N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 16639594) has the molecular formula C25H25N3S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID16639594
Molecular FormulaC25H25N3S2
Molecular Weight431.63 g/mol
Exact Mass431.15
IUPAC NameN-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCSc1nc(NCC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C25H25N3S2/c1-29-25-27-23(22-19-14-8-9-15-21(19)30-24(22)28-25)26-16-20(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,20H,8-9,14-16H2,1H3,(H,26,27,28)
InChIKeyQIIYOUHCLWZRGY-UHFFFAOYSA-N
XLogP6.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium
CID 2455281
N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide
CID 3776003
(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 3750738
N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide
CID 110659950
(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 7987652
(1R)-1-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 2576158
11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2015504
2-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 722208
N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 5048252
(1R)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-thiophen-2-ylethane-1,2-diamine
CID 9195621
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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 16639594) is N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CSc1nc(NCC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QIIYOUHCLWZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3S2/c1-29-25-27-23(22-19-14-8-9-15-21(19)30-24(22)28-25)26-16-20(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,20H,8-9,14-16H2,1H3,(H,26,27,28).
What are the key properties of N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 431.63 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 16639594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).