N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide

C15H21N5OS — CID 22090955

IUPACN-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide
SMILESCc1nc(NC=O)nc(NC(C)CCc2sc(C)cc2C)n1
InChIInChI=1S/C15H21N5OS/c1-9-7-11(3)22-13(9)6-5-10(2)17-15-19-12(4)18-14(20-15)16-8-21/h7-8,10H,5-6H2,1-4H3,(H2,16,17,18,19,20,21)
InChIKeyVUQGDIDWWQVHRD-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.86
Rot. Bonds7

About N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide

N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide (PubChem CID 22090955) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide.

Molecular Properties

Compound NameN-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide
PubChem CID22090955
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC NameN-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide
SMILESCc1nc(NC=O)nc(NC(C)CCc2sc(C)cc2C)n1
InChIInChI=1S/C15H21N5OS/c1-9-7-11(3)22-13(9)6-5-10(2)17-15-19-12(4)18-14(20-15)16-8-21/h7-8,10H,5-6H2,1-4H3,(H2,16,17,18,19,20,21)
InChIKeyVUQGDIDWWQVHRD-UHFFFAOYSA-N
XLogP2.86
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide?
The IUPAC name of N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide (CID 22090955) is N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide.
What is the SMILES notation for N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide?
The canonical SMILES for N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide is Cc1nc(NC=O)nc(NC(C)CCc2sc(C)cc2C)n1.
What is the InChIKey of N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide?
The InChIKey is VUQGDIDWWQVHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-9-7-11(3)22-13(9)6-5-10(2)17-15-19-12(4)18-14(20-15)16-8-21/h7-8,10H,5-6H2,1-4H3,(H2,16,17,18,19,20,21).
What are the key properties of N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide?
N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide has a molecular weight of 319.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide is sourced from PubChem (CID 22090955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).