S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate

C12H21ClN6O2S — CID 21434523

IUPACS-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate
SMILESCOCCNc1nc(Cl)nc(NCCSC(=O)NC(C)C)n1
InChIInChI=1S/C12H21ClN6O2S/c1-8(2)16-12(20)22-7-5-15-11-18-9(13)17-10(19-11)14-4-6-21-3/h8H,4-7H2,1-3H3,(H,16,20)(H2,14,15,17,18,19)
InChIKeyUTDDDBHFNCHDGV-UHFFFAOYSA-N
MW348.86 g/mol
LogP1.85
Rot. Bonds9

About S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate

S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate (PubChem CID 21434523) has the molecular formula C12H21ClN6O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate
PubChem CID21434523
Molecular FormulaC12H21ClN6O2S
Molecular Weight348.86 g/mol
Exact Mass348.11
IUPAC NameS-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate
SMILESCOCCNc1nc(Cl)nc(NCCSC(=O)NC(C)C)n1
InChIInChI=1S/C12H21ClN6O2S/c1-8(2)16-12(20)22-7-5-15-11-18-9(13)17-10(19-11)14-4-6-21-3/h8H,4-7H2,1-3H3,(H,16,20)(H2,14,15,17,18,19)
InChIKeyUTDDDBHFNCHDGV-UHFFFAOYSA-N
XLogP1.85
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 51.85
H-Bond Donors ≤ 53
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-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate?
The IUPAC name of S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate (CID 21434523) is S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate.
What is the SMILES notation for S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate?
The canonical SMILES for S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate is COCCNc1nc(Cl)nc(NCCSC(=O)NC(C)C)n1.
What is the InChIKey of S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate?
The InChIKey is UTDDDBHFNCHDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN6O2S/c1-8(2)16-12(20)22-7-5-15-11-18-9(13)17-10(19-11)14-4-6-21-3/h8H,4-7H2,1-3H3,(H,16,20)(H2,14,15,17,18,19).
What are the key properties of S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate?
S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate has a molecular weight of 348.86 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-chloro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-propan-2-ylcarbamothioate is sourced from PubChem (CID 21434523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).