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

C15H21N5S — CID 79954961

IUPAC4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine
SMILESCc1cc(NC2CSCCC2(C)C)ccc1-n1cnnn1
InChIInChI=1S/C15H21N5S/c1-11-8-12(4-5-13(11)20-10-16-18-19-20)17-14-9-21-7-6-15(14,2)3/h4-5,8,10,14,17H,6-7,9H2,1-3H3
InChIKeyUATVBCUCDVKDGH-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.91
Rot. Bonds3

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

4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine (PubChem CID 79954961) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine
PubChem CID79954961
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine
SMILESCc1cc(NC2CSCCC2(C)C)ccc1-n1cnnn1
InChIInChI=1S/C15H21N5S/c1-11-8-12(4-5-13(11)20-10-16-18-19-20)17-14-9-21-7-6-15(14,2)3/h4-5,8,10,14,17H,6-7,9H2,1-3H3
InChIKeyUATVBCUCDVKDGH-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 4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine (CID 79954961) is 4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine is Cc1cc(NC2CSCCC2(C)C)ccc1-n1cnnn1.
What is the InChIKey of 4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine?
The InChIKey is UATVBCUCDVKDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-11-8-12(4-5-13(11)20-10-16-18-19-20)17-14-9-21-7-6-15(14,2)3/h4-5,8,10,14,17H,6-7,9H2,1-3H3.
What are the key properties of 4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine?
4,4-dimethyl-N-[3-methyl-4-(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 4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79954961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).