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

C9H17N5S — CID 57037219

IUPAC[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol
SMILESCCNc1nc(CS)nc(NC(C)C)n1
InChIInChI=1S/C9H17N5S/c1-4-10-8-12-7(5-15)13-9(14-8)11-6(2)3/h6,15H,4-5H2,1-3H3,(H2,10,11,12,13,14)
InChIKeySCPWQPBMUSKPFP-UHFFFAOYSA-N
MW227.34 g/mol
LogP1.55
Rot. Bonds5

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

[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol (PubChem CID 57037219) has the molecular formula C9H17N5S and a molecular weight of 227.34 g/mol. Its IUPAC name is [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol.

Molecular Properties

Compound Name[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol
PubChem CID57037219
Molecular FormulaC9H17N5S
Molecular Weight227.34 g/mol
Exact Mass227.12
IUPAC Name[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol
SMILESCCNc1nc(CS)nc(NC(C)C)n1
InChIInChI=1S/C9H17N5S/c1-4-10-8-12-7(5-15)13-9(14-8)11-6(2)3/h6,15H,4-5H2,1-3H3,(H2,10,11,12,13,14)
InChIKeySCPWQPBMUSKPFP-UHFFFAOYSA-N
XLogP1.55
TPSA62.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 51.55
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-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol?
The IUPAC name of [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol (CID 57037219) is [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol.
What is the SMILES notation for [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol?
The canonical SMILES for [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol is CCNc1nc(CS)nc(NC(C)C)n1.
What is the InChIKey of [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol?
The InChIKey is SCPWQPBMUSKPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S/c1-4-10-8-12-7(5-15)13-9(14-8)11-6(2)3/h6,15H,4-5H2,1-3H3,(H2,10,11,12,13,14).
What are the key properties of [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol?
[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol has a molecular weight of 227.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methanethiol is sourced from PubChem (CID 57037219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).