(3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine

C14H21N5S — CID 99939871

IUPAC(3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine
SMILESCS[C@@H](C)CCN(C)Cc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C14H21N5S/c1-11(20-3)7-8-19(2)10-12-5-4-6-13(9-12)14-15-17-18-16-14/h4-6,9,11H,7-8,10H2,1-3H3,(H,15,16,17,18)/t11-/m0/s1
InChIKeyIYZBIYLOQGWPQB-NSHDSACASA-N
MW291.42 g/mol
LogP2.44
Rot. Bonds7

About (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine

(3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine (PubChem CID 99939871) has the molecular formula C14H21N5S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Name(3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine
PubChem CID99939871
Molecular FormulaC14H21N5S
Molecular Weight291.42 g/mol
Exact Mass291.15
IUPAC Name(3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine
SMILESCS[C@@H](C)CCN(C)Cc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C14H21N5S/c1-11(20-3)7-8-19(2)10-12-5-4-6-13(9-12)14-15-17-18-16-14/h4-6,9,11H,7-8,10H2,1-3H3,(H,15,16,17,18)/t11-/m0/s1
InChIKeyIYZBIYLOQGWPQB-NSHDSACASA-N
XLogP2.44
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine?
The IUPAC name of (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine (CID 99939871) is (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine?
The canonical SMILES for (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine is CS[C@@H](C)CCN(C)Cc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine?
The InChIKey is IYZBIYLOQGWPQB-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N5S/c1-11(20-3)7-8-19(2)10-12-5-4-6-13(9-12)14-15-17-18-16-14/h4-6,9,11H,7-8,10H2,1-3H3,(H,15,16,17,18)/t11-/m0/s1.
What are the key properties of (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine?
(3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine has a molecular weight of 291.42 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 99939871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).