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

C13H16FN5OS — CID 22090972

IUPACN-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide
SMILESCc1nc(NC=O)nc(NC(C)CCc2sccc2F)n1
InChIInChI=1S/C13H16FN5OS/c1-8(3-4-11-10(14)5-6-21-11)16-13-18-9(2)17-12(19-13)15-7-20/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyTZTUVDZHQMROGA-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.38
Rot. Bonds7

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

N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide (PubChem CID 22090972) has the molecular formula C13H16FN5OS and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide
PubChem CID22090972
Molecular FormulaC13H16FN5OS
Molecular Weight309.37 g/mol
Exact Mass309.11
IUPAC NameN-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide
SMILESCc1nc(NC=O)nc(NC(C)CCc2sccc2F)n1
InChIInChI=1S/C13H16FN5OS/c1-8(3-4-11-10(14)5-6-21-11)16-13-18-9(2)17-12(19-13)15-7-20/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyTZTUVDZHQMROGA-UHFFFAOYSA-N
XLogP2.38
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide
CID 22090955
6-methyl-2-N-[4-(3-methylthiophen-2-yl)butan-2-yl]-1,3,5-triazine-2,4-diamine
CID 22090865
N-[4-[1-(3-fluorothiophen-2-yl)propylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide
CID 59874384
N-[4-methyl-6-[4-(5-methylthiophen-2-yl)butan-2-ylamino]-1,3,5-triazin-2-yl]acetamide
CID 22091002
N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]propanamide
CID 22090956
N-[4-[4-(4-chlorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]propanamide
CID 22090983
N-[4-[4-(2,5-dimethylthiophen-3-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide
CID 22090942
ethane;6-methyl-2-N-[(2R)-4-phenylbutan-2-yl]-1,3,5-triazine-2,4-diamine
CID 91072276
N-[4-methyl-6-[1-(3-methylthiophen-2-yl)ethylamino]-1,3,5-triazin-2-yl]propanamide
CID 59874284
methane;N-[4-methyl-6-[1-(3-methylthiophen-2-yl)ethylamino]-1,3,5-triazin-2-yl]acetamide
CID 160849117
6-(1-fluoroethyl)-2-N-(4-thiophen-2-ylbutan-2-yl)-1,3,5-triazine-2,4-diamine
CID 20682193
2-(3-fluorothiophen-2-yl)ethanamine;hydrochloride
CID 155893285

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide?
The IUPAC name of N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide (CID 22090972) is N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide.
What is the SMILES notation for N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide?
The canonical SMILES for N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide is Cc1nc(NC=O)nc(NC(C)CCc2sccc2F)n1.
What is the InChIKey of N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide?
The InChIKey is TZTUVDZHQMROGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5OS/c1-8(3-4-11-10(14)5-6-21-11)16-13-18-9(2)17-12(19-13)15-7-20/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19,20).
What are the key properties of N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide?
N-[4-[4-(3-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide has a molecular weight of 309.37 g/mol, XLogP of 2.38, 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-fluorothiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]formamide is sourced from PubChem (CID 22090972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).