1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea

C9H18N8S — CID 71692745

IUPAC1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea
SMILESCCNc1nc(NCC)nc(NNC(=S)NC)n1
InChIInChI=1S/C9H18N8S/c1-4-11-6-13-7(12-5-2)15-8(14-6)16-17-9(18)10-3/h4-5H2,1-3H3,(H2,10,17,18)(H3,11,12,13,14,15,16)
InChIKeyCQHYSUWAGMCERQ-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.16
Rot. Bonds6

About 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea

1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea (PubChem CID 71692745) has the molecular formula C9H18N8S and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea
PubChem CID71692745
Molecular FormulaC9H18N8S
Molecular Weight270.37 g/mol
Exact Mass270.14
IUPAC Name1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea
SMILESCCNc1nc(NCC)nc(NNC(=S)NC)n1
InChIInChI=1S/C9H18N8S/c1-4-11-6-13-7(12-5-2)15-8(14-6)16-17-9(18)10-3/h4-5H2,1-3H3,(H2,10,17,18)(H3,11,12,13,14,15,16)
InChIKeyCQHYSUWAGMCERQ-UHFFFAOYSA-N
XLogP0.16
TPSA98.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea?
The IUPAC name of 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea (CID 71692745) is 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea is CCNc1nc(NCC)nc(NNC(=S)NC)n1.
What is the InChIKey of 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea?
The InChIKey is CQHYSUWAGMCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N8S/c1-4-11-6-13-7(12-5-2)15-8(14-6)16-17-9(18)10-3/h4-5H2,1-3H3,(H2,10,17,18)(H3,11,12,13,14,15,16).
What are the key properties of 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea?
1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea has a molecular weight of 270.37 g/mol, XLogP of 0.16, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]-3-methylthiourea is sourced from PubChem (CID 71692745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).