3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine

C11H18N6OS3 — CID 15961212

IUPAC3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ncc(CSCCNC2=NS(=O)N=C2N)s1
InChIInChI=1S/C11H18N6OS3/c1-17(2)6-9-14-5-8(20-9)7-19-4-3-13-11-10(12)15-21(18)16-11/h5H,3-4,6-7H2,1-2H3,(H2,12,15)(H,13,16)
InChIKeyYMXKHRVWCYATMA-UHFFFAOYSA-N
MW346.51 g/mol
LogP0.38
Rot. Bonds7

About 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine

3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (PubChem CID 15961212) has the molecular formula C11H18N6OS3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
PubChem CID15961212
Molecular FormulaC11H18N6OS3
Molecular Weight346.51 g/mol
Exact Mass346.07
IUPAC Name3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ncc(CSCCNC2=NS(=O)N=C2N)s1
InChIInChI=1S/C11H18N6OS3/c1-17(2)6-9-14-5-8(20-9)7-19-4-3-13-11-10(12)15-21(18)16-11/h5H,3-4,6-7H2,1-2H3,(H2,12,15)(H,13,16)
InChIKeyYMXKHRVWCYATMA-UHFFFAOYSA-N
XLogP0.38
TPSA95.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (CID 15961212) is 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is CN(C)Cc1ncc(CSCCNC2=NS(=O)N=C2N)s1.
What is the InChIKey of 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is YMXKHRVWCYATMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6OS3/c1-17(2)6-9-14-5-8(20-9)7-19-4-3-13-11-10(12)15-21(18)16-11/h5H,3-4,6-7H2,1-2H3,(H2,12,15)(H,13,16).
What are the key properties of 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 346.51 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 15961212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).