2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione

C9H17N5S — CID 2980739

IUPAC2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione
SMILESCCCCNc1nc(=S)nc(N(C)C)[nH]1
InChIInChI=1S/C9H17N5S/c1-4-5-6-10-7-11-8(14(2)3)13-9(15)12-7/h4-6H2,1-3H3,(H2,10,11,12,13,15)
InChIKeyROLOAFXTVXZRRF-UHFFFAOYSA-N
MW227.34 g/mol
LogP1.81
Rot. Bonds5

About 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione

2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione (PubChem CID 2980739) has the molecular formula C9H17N5S and a molecular weight of 227.34 g/mol. Its IUPAC name is 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione
PubChem CID2980739
Molecular FormulaC9H17N5S
Molecular Weight227.34 g/mol
Exact Mass227.12
IUPAC Name2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione
SMILESCCCCNc1nc(=S)nc(N(C)C)[nH]1
InChIInChI=1S/C9H17N5S/c1-4-5-6-10-7-11-8(14(2)3)13-9(15)12-7/h4-6H2,1-3H3,(H2,10,11,12,13,15)
InChIKeyROLOAFXTVXZRRF-UHFFFAOYSA-N
XLogP1.81
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(Ethylamino)-6-(isopropylamino)-1,3,5-triazine-2-thiol
CID 1233632
1,3,5-Triazine-2,4(1H,3H)-dithione, 6-(dibutylamino)-
CID 3035346
4,6-Bis(ethylamino)-1,3,5-triazine-2-thiol
CID 3032374
4-(Dimethylamino)-6-(isobutylamino)-1,3,5-triazine-2-thiol
CID 898985
S-Demethylterbutryn
CID 14251376
1,3,5-Triazine-2(1H)-thione, 6-(diethylamino)-4-(ethylamino)-
CID 3034344
N,N'-Dibutyl-N''-cyanoguanidine
CID 370387
1,3,5-Triazine-2,4(1H,3H)-dithione, 6-(dibutylamino)-, sodium salt (1:1)
CID 23715169
1,3,5-Triazine-2(1H)-thione, 4,6-bis((1-methylethyl)amino)-
CID 2987812
sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate
CID 23690101
[Butylamino(methylamino)methylidene]-dimethylazanium
CID 102337415
N-butyl-3-pentyl-2,4-dihydro-1H-1,3,5-triazin-6-amine
CID 162405389

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione (CID 2980739) is 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione is CCCCNc1nc(=S)nc(N(C)C)[nH]1.
What is the InChIKey of 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione?
The InChIKey is ROLOAFXTVXZRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S/c1-4-5-6-10-7-11-8(14(2)3)13-9(15)12-7/h4-6H2,1-3H3,(H2,10,11,12,13,15).
What are the key properties of 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione?
2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione has a molecular weight of 227.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-6-(dimethylamino)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 2980739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).