1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea

C8H13ClN6S — CID 71444417

IUPAC1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C8H13ClN6S/c1-4-10-8(16)14-6-11-5(9)12-7(13-6)15(2)3/h4H2,1-3H3,(H2,10,11,12,13,14,16)
InChIKeyJBUVAZADXLOWDT-UHFFFAOYSA-N
MW260.75 g/mol
LogP0.90
Rot. Bonds3

About 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea

1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea (PubChem CID 71444417) has the molecular formula C8H13ClN6S and a molecular weight of 260.75 g/mol. Its IUPAC name is 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
PubChem CID71444417
Molecular FormulaC8H13ClN6S
Molecular Weight260.75 g/mol
Exact Mass260.06
IUPAC Name1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C8H13ClN6S/c1-4-10-8(16)14-6-11-5(9)12-7(13-6)15(2)3/h4H2,1-3H3,(H2,10,11,12,13,14,16)
InChIKeyJBUVAZADXLOWDT-UHFFFAOYSA-N
XLogP0.90
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea?
The IUPAC name of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea (CID 71444417) is 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea?
The canonical SMILES for 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea is CCNC(=S)Nc1nc(Cl)nc(N(C)C)n1.
What is the InChIKey of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea?
The InChIKey is JBUVAZADXLOWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN6S/c1-4-10-8(16)14-6-11-5(9)12-7(13-6)15(2)3/h4H2,1-3H3,(H2,10,11,12,13,14,16).
What are the key properties of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea?
1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea has a molecular weight of 260.75 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea is sourced from PubChem (CID 71444417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).