S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate

C11H17ClN6OS — CID 57022519

IUPACS-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate
SMILESCC=CCNc1nc(Cl)nc(NCCSC(=O)NC)n1
InChIInChI=1S/C11H17ClN6OS/c1-3-4-5-14-9-16-8(12)17-10(18-9)15-6-7-20-11(19)13-2/h3-4H,5-7H2,1-2H3,(H,13,19)(H2,14,15,16,17,18)
InChIKeyKGJCOWREYQKHRY-UHFFFAOYSA-N
MW316.82 g/mol
LogP2.00
Rot. Bonds7

About S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate

S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate (PubChem CID 57022519) has the molecular formula C11H17ClN6OS and a molecular weight of 316.82 g/mol. Its IUPAC name is S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate
PubChem CID57022519
Molecular FormulaC11H17ClN6OS
Molecular Weight316.82 g/mol
Exact Mass316.09
IUPAC NameS-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate
SMILESCC=CCNc1nc(Cl)nc(NCCSC(=O)NC)n1
InChIInChI=1S/C11H17ClN6OS/c1-3-4-5-14-9-16-8(12)17-10(18-9)15-6-7-20-11(19)13-2/h3-4H,5-7H2,1-2H3,(H,13,19)(H2,14,15,16,17,18)
InChIKeyKGJCOWREYQKHRY-UHFFFAOYSA-N
XLogP2.00
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate?
The IUPAC name of S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate (CID 57022519) is S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate.
What is the SMILES notation for S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate?
The canonical SMILES for S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate is CC=CCNc1nc(Cl)nc(NCCSC(=O)NC)n1.
What is the InChIKey of S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate?
The InChIKey is KGJCOWREYQKHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN6OS/c1-3-4-5-14-9-16-8(12)17-10(18-9)15-6-7-20-11(19)13-2/h3-4H,5-7H2,1-2H3,(H,13,19)(H2,14,15,16,17,18).
What are the key properties of S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate?
S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate has a molecular weight of 316.82 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate is sourced from PubChem (CID 57022519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).