[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol

C10H19N5S — CID 57213474

IUPAC[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol
SMILESCC(C)Nc1nc(CS)nc(NC(C)C)n1
InChIInChI=1S/C10H19N5S/c1-6(2)11-9-13-8(5-16)14-10(15-9)12-7(3)4/h6-7,16H,5H2,1-4H3,(H2,11,12,13,14,15)
InChIKeyVLKUVUUUHZHXHT-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.94
Rot. Bonds5

About [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol

[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol (PubChem CID 57213474) has the molecular formula C10H19N5S and a molecular weight of 241.36 g/mol. Its IUPAC name is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol.

Molecular Properties

Compound Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol
PubChem CID57213474
Molecular FormulaC10H19N5S
Molecular Weight241.36 g/mol
Exact Mass241.14
IUPAC Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol
SMILESCC(C)Nc1nc(CS)nc(NC(C)C)n1
InChIInChI=1S/C10H19N5S/c1-6(2)11-9-13-8(5-16)14-10(15-9)12-7(3)4/h6-7,16H,5H2,1-4H3,(H2,11,12,13,14,15)
InChIKeyVLKUVUUUHZHXHT-UHFFFAOYSA-N
XLogP1.94
TPSA62.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol?
The IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol (CID 57213474) is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol.
What is the SMILES notation for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol?
The canonical SMILES for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol is CC(C)Nc1nc(CS)nc(NC(C)C)n1.
What is the InChIKey of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol?
The InChIKey is VLKUVUUUHZHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5S/c1-6(2)11-9-13-8(5-16)14-10(15-9)12-7(3)4/h6-7,16H,5H2,1-4H3,(H2,11,12,13,14,15).
What are the key properties of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol?
[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol has a molecular weight of 241.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol is sourced from PubChem (CID 57213474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).