S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate

C12H22N6OS2 — CID 88825899

IUPACS-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate
SMILESCSc1nc(NCCSC(=O)N(C)C)nc(NC(C)C)n1
InChIInChI=1S/C12H22N6OS2/c1-8(2)14-10-15-9(16-11(17-10)20-5)13-6-7-21-12(19)18(3)4/h8H,6-7H2,1-5H3,(H2,13,14,15,16,17)
InChIKeyLWODPCDXNXPRKC-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.24
Rot. Bonds7

About S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate

S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate (PubChem CID 88825899) has the molecular formula C12H22N6OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate
PubChem CID88825899
Molecular FormulaC12H22N6OS2
Molecular Weight330.48 g/mol
Exact Mass330.13
IUPAC NameS-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate
SMILESCSc1nc(NCCSC(=O)N(C)C)nc(NC(C)C)n1
InChIInChI=1S/C12H22N6OS2/c1-8(2)14-10-15-9(16-11(17-10)20-5)13-6-7-21-12(19)18(3)4/h8H,6-7H2,1-5H3,(H2,13,14,15,16,17)
InChIKeyLWODPCDXNXPRKC-UHFFFAOYSA-N
XLogP2.24
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate (CID 88825899) is S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate is CSc1nc(NCCSC(=O)N(C)C)nc(NC(C)C)n1.
What is the InChIKey of S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate?
The InChIKey is LWODPCDXNXPRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6OS2/c1-8(2)14-10-15-9(16-11(17-10)20-5)13-6-7-21-12(19)18(3)4/h8H,6-7H2,1-5H3,(H2,13,14,15,16,17).
What are the key properties of S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate?
S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate has a molecular weight of 330.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 88825899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).