dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium

C21H27N4S+ — CID 2455281

IUPACdimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium
SMILESCc1nc(NC[C@H](c2ccccc2)[NH+](C)C)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H26N4S/c1-14-23-20(19-16-11-7-8-12-18(16)26-21(19)24-14)22-13-17(25(2)3)15-9-5-4-6-10-15/h4-6,9-10,17H,7-8,11-13H2,1-3H3,(H,22,23,24)/p+1/t17-/m1/s1
InChIKeyIRHSKRKWUFDUFV-QGZVFWFLSA-O
MW367.54 g/mol
LogP3.18
Rot. Bonds5

About dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium

dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium (PubChem CID 2455281) has the molecular formula C21H27N4S+ and a molecular weight of 367.54 g/mol. Its IUPAC name is dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium
PubChem CID2455281
Molecular FormulaC21H27N4S+
Molecular Weight367.54 g/mol
Exact Mass367.20
IUPAC Namedimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium
SMILESCc1nc(NC[C@H](c2ccccc2)[NH+](C)C)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H26N4S/c1-14-23-20(19-16-11-7-8-12-18(16)26-21(19)24-14)22-13-17(25(2)3)15-9-5-4-6-10-15/h4-6,9-10,17H,7-8,11-13H2,1-3H3,(H,22,23,24)/p+1/t17-/m1/s1
InChIKeyIRHSKRKWUFDUFV-QGZVFWFLSA-O
XLogP3.18
TPSA42.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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
(1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 97008522
N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 16639594
(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
N-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 3206605
1-(2-chloro-6-fluorophenyl)-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)ethane-1,2-diamine
CID 42909477
N-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2176613
3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
2-methyl-N-(4-phenoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4110905
2-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 28844465

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium?
The IUPAC name of dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium (CID 2455281) is dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium is Cc1nc(NC[C@H](c2ccccc2)[NH+](C)C)c2c3c(sc2n1)CCCC3.
What is the InChIKey of dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium?
The InChIKey is IRHSKRKWUFDUFV-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H26N4S/c1-14-23-20(19-16-11-7-8-12-18(16)26-21(19)24-14)22-13-17(25(2)3)15-9-5-4-6-10-15/h4-6,9-10,17H,7-8,11-13H2,1-3H3,(H,22,23,24)/p+1/t17-/m1/s1.
What are the key properties of dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium?
dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium has a molecular weight of 367.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium is sourced from PubChem (CID 2455281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).