5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine

C15H21N5S — CID 79953493

IUPAC5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine
SMILESCn1nnnc1-c1cccc(NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C15H21N5S/c1-15(2)8-13(9-21-10-15)16-12-6-4-5-11(7-12)14-17-18-19-20(14)3/h4-7,13,16H,8-10H2,1-3H3
InChIKeyDCPQQTHYODTNOZ-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.82
Rot. Bonds3

About 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine

5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine (PubChem CID 79953493) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine
PubChem CID79953493
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine
SMILESCn1nnnc1-c1cccc(NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C15H21N5S/c1-15(2)8-13(9-21-10-15)16-12-6-4-5-11(7-12)14-17-18-19-20(14)3/h4-7,13,16H,8-10H2,1-3H3
InChIKeyDCPQQTHYODTNOZ-UHFFFAOYSA-N
XLogP2.82
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine (CID 79953493) is 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine is Cn1nnnc1-c1cccc(NC2CSCC(C)(C)C2)c1.
What is the InChIKey of 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine?
The InChIKey is DCPQQTHYODTNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-15(2)8-13(9-21-10-15)16-12-6-4-5-11(7-12)14-17-18-19-20(14)3/h4-7,13,16H,8-10H2,1-3H3.
What are the key properties of 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine?
5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine has a molecular weight of 303.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79953493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).