(2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile

C15H16N6OS — CID 7877812

IUPAC(2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIInChI=1S/C15H16N6OS/c1-9-4-5-10(2)13(6-9)21-15(18-19-20-21)23-8-14(22)12(7-16)11(3)17/h4-6,12,17H,8H2,1-3H3/b17-11+/t12-/m0/s1
InChIKeyZXPONCIUCSACDU-OOIIIRTPSA-N
MW328.40 g/mol
LogP2.12
Rot. Bonds6

About (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile

(2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile (PubChem CID 7877812) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile
PubChem CID7877812
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name(2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIInChI=1S/C15H16N6OS/c1-9-4-5-10(2)13(6-9)21-15(18-19-20-21)23-8-14(22)12(7-16)11(3)17/h4-6,12,17H,8H2,1-3H3/b17-11+/t12-/m0/s1
InChIKeyZXPONCIUCSACDU-OOIIIRTPSA-N
XLogP2.12
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 18777070
(2S)-2-ethanimidoyl-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 7751991
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 7674233
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4879213
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile?
The IUPAC name of (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile (CID 7877812) is (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile is [H]/N=C(\C)[C@H](C#N)C(=O)CSc1nnnn1-c1cc(C)ccc1C.
What is the InChIKey of (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile?
The InChIKey is ZXPONCIUCSACDU-OOIIIRTPSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-9-4-5-10(2)13(6-9)21-15(18-19-20-21)23-8-14(22)12(7-16)11(3)17/h4-6,12,17H,8H2,1-3H3/b17-11+/t12-/m0/s1.
What are the key properties of (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile?
(2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile has a molecular weight of 328.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile is sourced from PubChem (CID 7877812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).