N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine

C14H18FN5S — CID 79952619

IUPACN-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1cc(-n2cnnn2)ccc1F
InChIInChI=1S/C14H18FN5S/c1-14(2)5-6-21-8-13(14)17-12-7-10(3-4-11(12)15)20-9-16-18-19-20/h3-4,7,9,13,17H,5-6,8H2,1-2H3
InChIKeySKTWEGZWBBFLLC-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.74
Rot. Bonds3

About N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine

N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine (PubChem CID 79952619) has the molecular formula C14H18FN5S and a molecular weight of 307.40 g/mol. Its IUPAC name is N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine
PubChem CID79952619
Molecular FormulaC14H18FN5S
Molecular Weight307.40 g/mol
Exact Mass307.13
IUPAC NameN-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1cc(-n2cnnn2)ccc1F
InChIInChI=1S/C14H18FN5S/c1-14(2)5-6-21-8-13(14)17-12-7-10(3-4-11(12)15)20-9-16-18-19-20/h3-4,7,9,13,17H,5-6,8H2,1-2H3
InChIKeySKTWEGZWBBFLLC-UHFFFAOYSA-N
XLogP2.74
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine (CID 79952619) is N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine is CC1(C)CCSCC1Nc1cc(-n2cnnn2)ccc1F.
What is the InChIKey of N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine?
The InChIKey is SKTWEGZWBBFLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5S/c1-14(2)5-6-21-8-13(14)17-12-7-10(3-4-11(12)15)20-9-16-18-19-20/h3-4,7,9,13,17H,5-6,8H2,1-2H3.
What are the key properties of N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine?
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine has a molecular weight of 307.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79952619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).