(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

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

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Related Compounds

2-(4-chlorophenyl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 91777143
2-(3-hydroxyphenyl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 166341757
N-methyl-2-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 91771867
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[methyl-[[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]acetamide
CID 91844210
2-[methyl-[[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 124758787
1-[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]methanamine
CID 124731620
2-(benzotriazol-2-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]acetamide
CID 91785545
N-methyl-3-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
CID 56915637
N-methyl-N-[[5-(oxan-2-yl)furan-2-yl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]methanamine
CID 77094972
5-[3-[(2-methylphenyl)methyl]phenyl]-2H-tetrazole
CID 91017047
N-methyl-2-oxo-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 90649019
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 166418818

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).