N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine

C10H17N5O2S2 — CID 23275261

IUPACN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine
SMILESCc1[nH]cnc1CSCCNC1=NCCS(=O)(=O)N1
InChIInChI=1S/C10H17N5O2S2/c1-8-9(14-7-13-8)6-18-4-2-11-10-12-3-5-19(16,17)15-10/h7H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyISBFULZXHXHYPC-UHFFFAOYSA-N
MW303.41 g/mol
LogP-0.17
Rot. Bonds5

About N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine (PubChem CID 23275261) has the molecular formula C10H17N5O2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine
PubChem CID23275261
Molecular FormulaC10H17N5O2S2
Molecular Weight303.41 g/mol
Exact Mass303.08
IUPAC NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine
SMILESCc1[nH]cnc1CSCCNC1=NCCS(=O)(=O)N1
InChIInChI=1S/C10H17N5O2S2/c1-8-9(14-7-13-8)6-18-4-2-11-10-12-3-5-19(16,17)15-10/h7H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyISBFULZXHXHYPC-UHFFFAOYSA-N
XLogP-0.17
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine?
The IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine (CID 23275261) is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine is Cc1[nH]cnc1CSCCNC1=NCCS(=O)(=O)N1.
What is the InChIKey of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine?
The InChIKey is ISBFULZXHXHYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S2/c1-8-9(14-7-13-8)6-18-4-2-11-10-12-3-5-19(16,17)15-10/h7H,2-6H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine?
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine has a molecular weight of 303.41 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-5,6-dihydro-2H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 23275261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).