5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine

C15H21N5S — CID 79953796

IUPAC5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine
SMILESCc1ccc(NC2CSCC(C)(C)C2)cc1-n1cnnn1
InChIInChI=1S/C15H21N5S/c1-11-4-5-12(6-14(11)20-10-16-18-19-20)17-13-7-15(2,3)9-21-8-13/h4-6,10,13,17H,7-9H2,1-3H3
InChIKeyLSFPNUVYLLPAIB-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.91
Rot. Bonds3

About 5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine

5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine (PubChem CID 79953796) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine
PubChem CID79953796
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine
SMILESCc1ccc(NC2CSCC(C)(C)C2)cc1-n1cnnn1
InChIInChI=1S/C15H21N5S/c1-11-4-5-12(6-14(11)20-10-16-18-19-20)17-13-7-15(2,3)9-21-8-13/h4-6,10,13,17H,7-9H2,1-3H3
InChIKeyLSFPNUVYLLPAIB-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine (CID 79953796) is 5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine is Cc1ccc(NC2CSCC(C)(C)C2)cc1-n1cnnn1.
What is the InChIKey of 5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine?
The InChIKey is LSFPNUVYLLPAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-11-4-5-12(6-14(11)20-10-16-18-19-20)17-13-7-15(2,3)9-21-8-13/h4-6,10,13,17H,7-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine?
5,5-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine has a molecular weight of 303.44 g/mol, XLogP of 2.91, 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-[4-methyl-3-(tetrazol-1-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79953796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).