1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea

C7H9Cl2N5S — CID 3032476

IUPAC1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C7H9Cl2N5S/c1-3(2)10-7(15)14-6-12-4(8)11-5(9)13-6/h3H,1-2H3,(H2,10,11,12,13,14,15)
InChIKeyWMZBYVHRZWRMAN-UHFFFAOYSA-N
MW266.16 g/mol
LogP1.87
Rot. Bonds2

About 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea

1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea (PubChem CID 3032476) has the molecular formula C7H9Cl2N5S and a molecular weight of 266.16 g/mol. Its IUPAC name is 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea
PubChem CID3032476
Molecular FormulaC7H9Cl2N5S
Molecular Weight266.16 g/mol
Exact Mass265.00
IUPAC Name1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C7H9Cl2N5S/c1-3(2)10-7(15)14-6-12-4(8)11-5(9)13-6/h3H,1-2H3,(H2,10,11,12,13,14,15)
InChIKeyWMZBYVHRZWRMAN-UHFFFAOYSA-N
XLogP1.87
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea (CID 3032476) is 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea?
The InChIKey is WMZBYVHRZWRMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N5S/c1-3(2)10-7(15)14-6-12-4(8)11-5(9)13-6/h3H,1-2H3,(H2,10,11,12,13,14,15).
What are the key properties of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea?
1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea has a molecular weight of 266.16 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 3032476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).