ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide

C18H26N6OS3 — CID 154653603

IUPACethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide
SMILESCC.CSc1cnc(NC[C@H](C)CNc2nc3ccc(S(N)=O)cc3s2)nc1
InChIInChI=1S/C16H20N6OS3.C2H6/c1-10(6-18-15-19-8-11(24-2)9-20-15)7-21-16-22-13-4-3-12(26(17)23)5-14(13)25-16;1-2/h3-5,8-10H,6-7,17H2,1-2H3,(H,21,22)(H,18,19,20);1-2H3/t10-,26?;/m0./s1
InChIKeySTKMFVOBFQDHDI-XUAGQPGESA-N
MW438.65 g/mol
LogP3.98
Rot. Bonds8

About ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide

ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide (PubChem CID 154653603) has the molecular formula C18H26N6OS3 and a molecular weight of 438.65 g/mol. Its IUPAC name is ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide.

Molecular Properties

Compound Nameethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide
PubChem CID154653603
Molecular FormulaC18H26N6OS3
Molecular Weight438.65 g/mol
Exact Mass438.13
IUPAC Nameethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide
SMILESCC.CSc1cnc(NC[C@H](C)CNc2nc3ccc(S(N)=O)cc3s2)nc1
InChIInChI=1S/C16H20N6OS3.C2H6/c1-10(6-18-15-19-8-11(24-2)9-20-15)7-21-16-22-13-4-3-12(26(17)23)5-14(13)25-16;1-2/h3-5,8-10H,6-7,17H2,1-2H3,(H,21,22)(H,18,19,20);1-2H3/t10-,26?;/m0./s1
InChIKeySTKMFVOBFQDHDI-XUAGQPGESA-N
XLogP3.98
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide?
The IUPAC name of ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide (CID 154653603) is ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide.
What is the SMILES notation for ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide?
The canonical SMILES for ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide is CC.CSc1cnc(NC[C@H](C)CNc2nc3ccc(S(N)=O)cc3s2)nc1.
What is the InChIKey of ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide?
The InChIKey is STKMFVOBFQDHDI-XUAGQPGESA-N. The full InChI is InChI=1S/C16H20N6OS3.C2H6/c1-10(6-18-15-19-8-11(24-2)9-20-15)7-21-16-22-13-4-3-12(26(17)23)5-14(13)25-16;1-2/h3-5,8-10H,6-7,17H2,1-2H3,(H,21,22)(H,18,19,20);1-2H3/t10-,26?;/m0./s1.
What are the key properties of ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide?
ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide has a molecular weight of 438.65 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-sulfinamide is sourced from PubChem (CID 154653603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).