2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine

C9H17N5S — CID 174265337

IUPAC2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine
SMILESC1CN1.CC(C)c1nc(=S)nc(CN)[nH]1
InChIInChI=1S/C7H12N4S.C2H5N/c1-4(2)6-9-5(3-8)10-7(12)11-6;1-2-3-1/h4H,3,8H2,1-2H3,(H,9,10,11,12);3H,1-2H2
InChIKeyAOOIPGUYGMMUOE-UHFFFAOYSA-N
MW227.34 g/mol
LogP0.71
Rot. Bonds2

About 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine

2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine (PubChem CID 174265337) has the molecular formula C9H17N5S and a molecular weight of 227.34 g/mol. Its IUPAC name is 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine.

Molecular Properties

Compound Name2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine
PubChem CID174265337
Molecular FormulaC9H17N5S
Molecular Weight227.34 g/mol
Exact Mass227.12
IUPAC Name2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine
SMILESC1CN1.CC(C)c1nc(=S)nc(CN)[nH]1
InChIInChI=1S/C7H12N4S.C2H5N/c1-4(2)6-9-5(3-8)10-7(12)11-6;1-2-3-1/h4H,3,8H2,1-2H3,(H,9,10,11,12);3H,1-2H2
InChIKeyAOOIPGUYGMMUOE-UHFFFAOYSA-N
XLogP0.71
TPSA89.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine?
The IUPAC name of 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine (CID 174265337) is 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine.
What is the SMILES notation for 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine?
The canonical SMILES for 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine is C1CN1.CC(C)c1nc(=S)nc(CN)[nH]1.
What is the InChIKey of 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine?
The InChIKey is AOOIPGUYGMMUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S.C2H5N/c1-4(2)6-9-5(3-8)10-7(12)11-6;1-2-3-1/h4H,3,8H2,1-2H3,(H,9,10,11,12);3H,1-2H2.
What are the key properties of 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine?
2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine has a molecular weight of 227.34 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-propan-2-yl-1H-1,3,5-triazine-4-thione;aziridine is sourced from PubChem (CID 174265337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).