1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea

C17H16N6OS — CID 58655401

IUPAC1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea
SMILESCSc1nc(NC(=O)Nc2cccc(C)c2)nc(-c2cccnc2)n1
InChIInChI=1S/C17H16N6OS/c1-11-5-3-7-13(9-11)19-16(24)22-15-20-14(21-17(23-15)25-2)12-6-4-8-18-10-12/h3-10H,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyIVNBJDIMVLQIPJ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.61
Rot. Bonds4

About 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea

1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea (PubChem CID 58655401) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea
PubChem CID58655401
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea
SMILESCSc1nc(NC(=O)Nc2cccc(C)c2)nc(-c2cccnc2)n1
InChIInChI=1S/C17H16N6OS/c1-11-5-3-7-13(9-11)19-16(24)22-15-20-14(21-17(23-15)25-2)12-6-4-8-18-10-12/h3-10H,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyIVNBJDIMVLQIPJ-UHFFFAOYSA-N
XLogP3.61
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-(3-methylphenyl)benzamide
CID 164995255
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(3-methylphenyl)-3-(6-methyl-2-pyridinyl)urea
CID 6468393
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
4-acetamido-2-methyl-N-(4-methyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)benzamide
CID 70936544
4-methyl-N-(3-methylphenyl)-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
CID 164973560
2-methyl-N-(4-methyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)prop-2-enamide
CID 89365852
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;3-methyl-N-pyridin-3-ylbenzamide
CID 145409327
1-(6-methyl-2-pyridinyl)-3-pyridin-3-ylurea
CID 10561311
N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7165769
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea (CID 58655401) is 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea is CSc1nc(NC(=O)Nc2cccc(C)c2)nc(-c2cccnc2)n1.
What is the InChIKey of 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea?
The InChIKey is IVNBJDIMVLQIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-11-5-3-7-13(9-11)19-16(24)22-15-20-14(21-17(23-15)25-2)12-6-4-8-18-10-12/h3-10H,1-2H3,(H2,19,20,21,22,23,24).
What are the key properties of 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea?
1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea has a molecular weight of 352.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 58655401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).