(6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H33N4OS+ — CID 6984106

IUPAC(6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C)(C)[C@H]1CCc2sc3ncnc(NCC[NH+]4CCOCC4)c3c2C1
InChIInChI=1S/C21H32N4OS/c1-4-21(2,3)15-5-6-17-16(13-15)18-19(23-14-24-20(18)27-17)22-7-8-25-9-11-26-12-10-25/h14-15H,4-13H2,1-3H3,(H,22,23,24)/p+1/t15-/m0/s1
InChIKeyWSLZUAAUDKFHBW-HNNXBMFYSA-O
MW389.59 g/mol
LogP2.56
Rot. Bonds6

About (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 6984106) has the molecular formula C21H33N4OS+ and a molecular weight of 389.59 g/mol. Its IUPAC name is (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID6984106
Molecular FormulaC21H33N4OS+
Molecular Weight389.59 g/mol
Exact Mass389.24
IUPAC Name(6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C)(C)[C@H]1CCc2sc3ncnc(NCC[NH+]4CCOCC4)c3c2C1
InChIInChI=1S/C21H32N4OS/c1-4-21(2,3)15-5-6-17-16(13-15)18-19(23-14-24-20(18)27-17)22-7-8-25-9-11-26-12-10-25/h14-15H,4-13H2,1-3H3,(H,22,23,24)/p+1/t15-/m0/s1
InChIKeyWSLZUAAUDKFHBW-HNNXBMFYSA-O
XLogP2.56
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(6R)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1389235
(6S)-6-(2-methylbutan-2-yl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7474617
N-[1-(4-chlorophenyl)ethylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4289567
(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7317942
(6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 41079795
(6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7430901
N-[(E)-(4-ethoxyphenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6269431
6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6161834
(6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 92879123
(6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 92879112
diethyl-[2-[[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
CID 7464299
N',N'-diethyl-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 929580

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 6984106) is (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCC(C)(C)[C@H]1CCc2sc3ncnc(NCC[NH+]4CCOCC4)c3c2C1.
What is the InChIKey of (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WSLZUAAUDKFHBW-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H32N4OS/c1-4-21(2,3)15-5-6-17-16(13-15)18-19(23-14-24-20(18)27-17)22-7-8-25-9-11-26-12-10-25/h14-15H,4-13H2,1-3H3,(H,22,23,24)/p+1/t15-/m0/s1.
What are the key properties of (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 389.59 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 6984106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).