dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium

C14H21N4S+ — CID 4006009

IUPACdimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
SMILESC[NH+](C)CCNc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C14H20N4S/c1-18(2)8-7-15-13-12-10-5-3-4-6-11(10)19-14(12)17-9-16-13/h9H,3-8H2,1-2H3,(H,15,16,17)/p+1
InChIKeyDWNUMNFKLBVUQZ-UHFFFAOYSA-O
MW277.42 g/mol
LogP1.13
Rot. Bonds4

About dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium

dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium (PubChem CID 4006009) has the molecular formula C14H21N4S+ and a molecular weight of 277.42 g/mol. Its IUPAC name is dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
PubChem CID4006009
Molecular FormulaC14H21N4S+
Molecular Weight277.42 g/mol
Exact Mass277.15
IUPAC Namedimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
SMILESC[NH+](C)CCNc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C14H20N4S/c1-18(2)8-7-15-13-12-10-5-3-4-6-11(10)19-14(12)17-9-16-13/h9H,3-8H2,1-2H3,(H,15,16,17)/p+1
InChIKeyDWNUMNFKLBVUQZ-UHFFFAOYSA-O
XLogP1.13
TPSA42.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium with MolForge

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Related Compounds

N'-tert-butyl-N-(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 133289628
[2,2-dimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propyl]-dimethylazanium
CID 9311624
N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133459143
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
N-[2-[4-(methylamino)phenyl]ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 143887499
N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 30901517
dimethyl-[[2-[(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)methyl]phenyl]methyl]azanium
CID 9025753
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium?
The IUPAC name of dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium (CID 4006009) is dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium.
What is the SMILES notation for dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium?
The canonical SMILES for dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium is C[NH+](C)CCNc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium?
The InChIKey is DWNUMNFKLBVUQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N4S/c1-18(2)8-7-15-13-12-10-5-3-4-6-11(10)19-14(12)17-9-16-13/h9H,3-8H2,1-2H3,(H,15,16,17)/p+1.
What are the key properties of dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium?
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium has a molecular weight of 277.42 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium is sourced from PubChem (CID 4006009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).