(3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine

C14H20N6S — CID 125136385

IUPAC(3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine
SMILESCS[C@@H]1CN(c2nnnn2-c2ccccc2)C[C@@H]1N(C)C
InChIInChI=1S/C14H20N6S/c1-18(2)12-9-19(10-13(12)21-3)14-15-16-17-20(14)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyJPIHJKLXBQAGOY-QWHCGFSZSA-N
MW304.42 g/mol
LogP1.14
Rot. Bonds4

About (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine

(3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine (PubChem CID 125136385) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine
PubChem CID125136385
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name(3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine
SMILESCS[C@@H]1CN(c2nnnn2-c2ccccc2)C[C@@H]1N(C)C
InChIInChI=1S/C14H20N6S/c1-18(2)12-9-19(10-13(12)21-3)14-15-16-17-20(14)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyJPIHJKLXBQAGOY-QWHCGFSZSA-N
XLogP1.14
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(3R,4R)-4-(hydroxymethyl)-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol
CID 70764502
2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid
CID 64616037
1-(1-phenyltetrazol-5-yl)piperidin-3-ol
CID 18074907
N-methyl-1-(1-phenyltetrazol-5-yl)piperidin-3-amine
CID 55084372
(1R,5R)-3-(1-phenyltetrazol-5-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
CID 72904522
1-cyclopropyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 47453668
(3R)-1-(1-phenyltetrazol-5-yl)piperidin-3-amine
CID 102986512
1-phenyl-5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]tetrazole
CID 97262694
ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)
CID 162039612
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanoic acid
CID 119924398
1-methylsulfonyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 27306331
N-cyclopentyl-1-(1-phenyltetrazol-5-yl)azetidine-3-sulfonamide
CID 122139119

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine (CID 125136385) is (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine is CS[C@@H]1CN(c2nnnn2-c2ccccc2)C[C@@H]1N(C)C.
What is the InChIKey of (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine?
The InChIKey is JPIHJKLXBQAGOY-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20N6S/c1-18(2)12-9-19(10-13(12)21-3)14-15-16-17-20(14)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine?
(3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine has a molecular weight of 304.42 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N,N-dimethyl-4-methylsulfanyl-1-(1-phenyltetrazol-5-yl)pyrrolidin-3-amine is sourced from PubChem (CID 125136385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).