1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea

C17H23ClN6O3S2 — CID 110189785

IUPAC1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea
SMILESCCN(C(=O)NS(=O)(=O)c1ccccc1Cl)c1nc(NC(C)(C)C)nc(SC)n1
InChIInChI=1S/C17H23ClN6O3S2/c1-6-24(14-19-13(22-17(2,3)4)20-15(21-14)28-5)16(25)23-29(26,27)12-10-8-7-9-11(12)18/h7-10H,6H2,1-5H3,(H,23,25)(H,19,20,21,22)
InChIKeyGXXOZPFAEYOEJL-UHFFFAOYSA-N
MW459.00 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea

1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea (PubChem CID 110189785) has the molecular formula C17H23ClN6O3S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea.

Molecular Properties

Compound Name1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea
PubChem CID110189785
Molecular FormulaC17H23ClN6O3S2
Molecular Weight459.00 g/mol
Exact Mass458.10
IUPAC Name1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea
SMILESCCN(C(=O)NS(=O)(=O)c1ccccc1Cl)c1nc(NC(C)(C)C)nc(SC)n1
InChIInChI=1S/C17H23ClN6O3S2/c1-6-24(14-19-13(22-17(2,3)4)20-15(21-14)28-5)16(25)23-29(26,27)12-10-8-7-9-11(12)18/h7-10H,6H2,1-5H3,(H,23,25)(H,19,20,21,22)
InChIKeyGXXOZPFAEYOEJL-UHFFFAOYSA-N
XLogP3.38
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.00
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea?
The IUPAC name of 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea (CID 110189785) is 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea.
What is the SMILES notation for 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea?
The canonical SMILES for 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea is CCN(C(=O)NS(=O)(=O)c1ccccc1Cl)c1nc(NC(C)(C)C)nc(SC)n1.
What is the InChIKey of 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea?
The InChIKey is GXXOZPFAEYOEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O3S2/c1-6-24(14-19-13(22-17(2,3)4)20-15(21-14)28-5)16(25)23-29(26,27)12-10-8-7-9-11(12)18/h7-10H,6H2,1-5H3,(H,23,25)(H,19,20,21,22).
What are the key properties of 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea?
1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea has a molecular weight of 459.00 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-3-(2-chlorophenyl)sulfonyl-1-ethylurea is sourced from PubChem (CID 110189785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).