6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate

C16H29ClN6OS — CID 24737

IUPAC6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate
SMILESCC(C)Nc1nc(Cl)nc(NC2CC2)n1.CCSC(=O)N(CC)CC
InChIInChI=1S/C9H14ClN5.C7H15NOS/c1-5(2)11-8-13-7(10)14-9(15-8)12-6-3-4-6;1-4-8(5-2)7(9)10-6-3/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14,15);4-6H2,1-3H3
InChIKeyGDNFGRAJXOKRJW-UHFFFAOYSA-N
MW388.97 g/mol
LogP4.12
Rot. Bonds7

About 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate

6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate (PubChem CID 24737) has the molecular formula C16H29ClN6OS and a molecular weight of 388.97 g/mol. Its IUPAC name is 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate.

Molecular Properties

Compound Name6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate
PubChem CID24737
Molecular FormulaC16H29ClN6OS
Molecular Weight388.97 g/mol
Exact Mass388.18
IUPAC Name6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate
SMILESCC(C)Nc1nc(Cl)nc(NC2CC2)n1.CCSC(=O)N(CC)CC
InChIInChI=1S/C9H14ClN5.C7H15NOS/c1-5(2)11-8-13-7(10)14-9(15-8)12-6-3-4-6;1-4-8(5-2)7(9)10-6-3/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14,15);4-6H2,1-3H3
InChIKeyGDNFGRAJXOKRJW-UHFFFAOYSA-N
XLogP4.12
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.97
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate?
The IUPAC name of 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate (CID 24737) is 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate.
What is the SMILES notation for 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate?
The canonical SMILES for 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate is CC(C)Nc1nc(Cl)nc(NC2CC2)n1.CCSC(=O)N(CC)CC.
What is the InChIKey of 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate?
The InChIKey is GDNFGRAJXOKRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5.C7H15NOS/c1-5(2)11-8-13-7(10)14-9(15-8)12-6-3-4-6;1-4-8(5-2)7(9)10-6-3/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14,15);4-6H2,1-3H3.
What are the key properties of 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate?
6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate has a molecular weight of 388.97 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;S-ethyl N,N-diethylcarbamothioate is sourced from PubChem (CID 24737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).