2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine

C14H19N5S — CID 79957567

IUPAC2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine
SMILESCc1nnnn1-c1cccc(NC2CCCSC2C)c1
InChIInChI=1S/C14H19N5S/c1-10-14(7-4-8-20-10)15-12-5-3-6-13(9-12)19-11(2)16-17-18-19/h3,5-6,9-10,14-15H,4,7-8H2,1-2H3
InChIKeyFBULXKQGPLRGAX-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.67
Rot. Bonds3

About 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine

2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine (PubChem CID 79957567) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine
PubChem CID79957567
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine
SMILESCc1nnnn1-c1cccc(NC2CCCSC2C)c1
InChIInChI=1S/C14H19N5S/c1-10-14(7-4-8-20-10)15-12-5-3-6-13(9-12)19-11(2)16-17-18-19/h3,5-6,9-10,14-15H,4,7-8H2,1-2H3
InChIKeyFBULXKQGPLRGAX-UHFFFAOYSA-N
XLogP2.67
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine (CID 79957567) is 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine is Cc1nnnn1-c1cccc(NC2CCCSC2C)c1.
What is the InChIKey of 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine?
The InChIKey is FBULXKQGPLRGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-10-14(7-4-8-20-10)15-12-5-3-6-13(9-12)19-11(2)16-17-18-19/h3,5-6,9-10,14-15H,4,7-8H2,1-2H3.
What are the key properties of 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine?
2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine has a molecular weight of 289.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79957567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).