2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine

C12H21N5S — CID 19935566

IUPAC2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCSc1nc(N)nc(NC2CC2)n1
InChIInChI=1S/C12H21N5S/c1-2-3-4-5-8-18-12-16-10(13)15-11(17-12)14-9-6-7-9/h9H,2-8H2,1H3,(H3,13,14,15,16,17)
InChIKeyNMRKVCUCYVTVIJ-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.70
Rot. Bonds8

About 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine

2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine (PubChem CID 19935566) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine
PubChem CID19935566
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCSc1nc(N)nc(NC2CC2)n1
InChIInChI=1S/C12H21N5S/c1-2-3-4-5-8-18-12-16-10(13)15-11(17-12)14-9-6-7-9/h9H,2-8H2,1H3,(H3,13,14,15,16,17)
InChIKeyNMRKVCUCYVTVIJ-UHFFFAOYSA-N
XLogP2.70
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine (CID 19935566) is 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine is CCCCCCSc1nc(N)nc(NC2CC2)n1.
What is the InChIKey of 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine?
The InChIKey is NMRKVCUCYVTVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-2-3-4-5-8-18-12-16-10(13)15-11(17-12)14-9-6-7-9/h9H,2-8H2,1H3,(H3,13,14,15,16,17).
What are the key properties of 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine?
2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine has a molecular weight of 267.40 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-6-hexylsulfanyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19935566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).