1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea

C9H13N5OS — CID 141054032

IUPAC1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)N(C)c1ncnc(SC)n1
InChIInChI=1S/C9H13N5OS/c1-4-5-10-9(15)14(2)7-11-6-12-8(13-7)16-3/h4,6H,1,5H2,2-3H3,(H,10,15)
InChIKeyPOWGUAVPLFHOMB-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.93
Rot. Bonds4

About 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea

1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea (PubChem CID 141054032) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea
PubChem CID141054032
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)N(C)c1ncnc(SC)n1
InChIInChI=1S/C9H13N5OS/c1-4-5-10-9(15)14(2)7-11-6-12-8(13-7)16-3/h4,6H,1,5H2,2-3H3,(H,10,15)
InChIKeyPOWGUAVPLFHOMB-UHFFFAOYSA-N
XLogP0.93
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea?
The IUPAC name of 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea (CID 141054032) is 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea.
What is the SMILES notation for 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea?
The canonical SMILES for 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea is C=CCNC(=O)N(C)c1ncnc(SC)n1.
What is the InChIKey of 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea?
The InChIKey is POWGUAVPLFHOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-4-5-10-9(15)14(2)7-11-6-12-8(13-7)16-3/h4,6H,1,5H2,2-3H3,(H,10,15).
What are the key properties of 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea?
1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea has a molecular weight of 239.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-3-prop-2-enylurea is sourced from PubChem (CID 141054032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).